L-Ornithinamide, L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl) phenyl]- (9CI, ACI) H335, H319, H315, H302

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L-Ornithinamide, L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl) phenyl]- (9CI, ACI) H335, H319, H315, H302

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Product Detail

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Cov khoom tseem ceeb ntawm lub cev Tus nqi Qhov xwm txheej
Molecular Luj 379.45 ib -
Boiling Point (Predicted) 715.0 ± 60.0 ° C Xov: 760 Torr
Ceev (Predicted) 1.243 ± 0.06 g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 13.75 ± 0.46 Feem ntau acidic kub: 25 ° C

Lwm Lub Npe thiab Tus Kheej

Canonical SMILES O=C(N)NCCC(NC(=O)C(N)C(C)C)C(=O)NC1=CC=C(C=C1)CO

Isomeric SMILES [C@@H](NC([C@H](C(C)C)N)=O)(C(NC1=CC=C(CO)C=C1)=O)CCNC(N) =O

InChI

InChI = 1S/C18H29N5O4/c1-11(2)15(19)17(26)23-14(4-3-9-21-18(20)27)16(25)22-13-7-5- 12(10-24)6-8-13/h5-8,11,14-15,24H,3-4,9-10,19 H2,1-2H3,(H,22,25)(H,23) ,26)(H3,20,21,27)/t14-,15-/m0/s1

InChI Key

VEGGTWZUZGZKHY-GJZGRUSLSA-N

4 Lwm Lub Npe rau Cov Khoom no

L-Valyl-N5- (aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-L-ornithinamide (ACI); 1: PN: WO2023061224 PAGE: 34 thov ib ntus; Valine-Citrulline-p- Aminobenzylcarbamate; Vc- PAB

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Tshuaj lom neeg
Tshuaj
Qhov ntom
Lipinski
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Kub

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Khoom Tus nqi Qhov xwm txheej Qhov chaw
Bioconcentration Factor 1.0 pH 1; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 2; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 3; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 4; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 5; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 6; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 7; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 8; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 9; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 10; Kub: 25 ° C (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Tshuaj

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Koc 1.0 pH 1; Kub: 25 ° C (1) ACD
Koc 1.0 pH 2; Kub: 25 ° C (1) ACD
Koc 1.0 pH 3; Kub: 25 ° C (1) ACD
Koc 1.0 pH 4; Kub: 25 ° C (1) ACD
Koc 1.0 pH 5; Kub: 25 ° C (1) ACD
Koc 1.0 pH 6; Kub: 25 ° C (1) ACD
Koc 1.0 pH 7; Kub: 25 ° C (1) ACD
Koc 6.00 Nws pH 8; Kub: 25 ° C (1) ACD
Koc 13.2 pH 9; Kub: 25 ° C (1) ACD
Koc 15.0 Nws pH 10; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
logD -3.53 pH 1; Kub: 25 ° C (1) ACD
logD - 3.46 pH 2; Kub: 25 ° C (1) ACD
logD -3.45 Nws pH 3; Kub: 25 ° C (1) ACD
logD - 3.42 pH 4; Kub: 25 ° C (1) ACD
logD -3.20 pH 5; Kub: 25 ° C (1) ACD
logD -2.50 Nws pH 6; Kub: 25 ° C (1) ACD
logD -1.57 pH 7; Kub: 25 ° C (1) ACD
logD -0.76 pH 8; Kub: 25 ° C (1) ACD
logD -0.42 pH 9; Kub: 25 ° C (1) ACD
logD -0.36 pH 10; Kub: 25 ° C (1) ACD
logP -0.354 ± 0.602 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 1.6 g / L Kub: 25 ° C (1) ACD
Loj Solubility 1000 g / L pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 1000 g / L pH 2; Kub: 25 ° C (1) ACD
Loj Solubility 1000 g / L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 1000 g / L pH 4; Kub: 25 ° C (1) ACD
Loj Solubility 1000 g / L pH 5; Kub: 25 ° C (1) ACD
Loj Solubility 220 g / L pH 6; Kub: 25 ° C (1) ACD
Loj Solubility 26 g / L pH 7; Kub: 25 ° C (1) ACD
Loj Solubility 4.2 g / L pH 8; Kub: 25 ° C (1) ACD
Loj Solubility 1.9 g / L pH 9; Kub: 25 ° C (1) ACD
Loj Solubility 1.6 g / L pH 10; Kub: 25 ° C (1) ACD
Loj Solubility 1.6 g / L Unbuffered Dej pH 9.89; Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 4.2 x 10-3 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 2.64 mol / L pH 1; Kub: 25 ° C (1) ACD
Molar Solubility 2.64 mol / L pH 2; Kub: 25 ° C (1) ACD
Molar Solubility 2.64 mol / L pH 3; Kub: 25 ° C (1) ACD
Molar Solubility 2.64 mol / L pH 4; Kub: 25 ° C (1) ACD
Molar Solubility 2.64 mol / L pH 5; Kub: 25 ° C (1) ACD
Molar Solubility 0.59 mol / L pH 6; Kub: 25 ° C (1) ACD
Molar Solubility 0.069 mol / L pH 7; Kub: 25 ° C (1) ACD
Molar Solubility 0.011 mol / L pH 8; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Molar Solubility 4.9 x 10-3 mol / L pH 9; Kub: 25 ° C (1) ACD
Molar Solubility 4.3 x 10-3 mol / L pH 10; Kub: 25 ° C (1) ACD
Molar Solubility 4.3 x 10-3 mol / L Unbuffered Dej pH 9.89; Kub: 25 ° C (1) ACD
Molecular Luj 379.45 ib    
pKa 13.75 ± 0.46 Feem ntau acidic kub: 25 ° C (1) ACD
pKa 8.19 ± 0.33 Qhov kub thiab txias tshaj plaws: 25 ° C (1) ACD
Vapor Siab 1.86 x 10-21 Torr Kub: 25 ° C (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Qhov ntom

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Qhov ntom 1.243 ± 0.06 g / cm3 Kub: 20 ° C; Xov: 760 Torr (1) ACD
Molar Volume 305.2 ± 3.0 cm3 / mol Kub: 20 ° C; Xov: 760 Torr (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Dawb Rotatable Bonds 12   (1) ACD
H Txais 9   (1) ACD
H Pub 8   (1) ACD
H Pub/Acceptor Sum 17   (1) ACD
logP -0.354 ± 0.602 Kub: 25 ° C (1) ACD
Molecular Luj 379.45 ib    

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Cov qauv ntsig txog

Khoom Tus nqi

Qhov xwm txheej

Qhov chaw
Polar Surface Area 160 A2 (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Kub

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Boiling Point 715.0 ± 60.0 ° C Xov: 760 Torr (1) ACD
Enthalpy ntawm Vaporization 109.72 ± 3.0 kJ/mol Xov: 760 Torr (1) ACD
Flash Point 386.2 ± 32.9 ° C   (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Predicted Spectra

Spectra muaj
1 H NMR
13 C NMR

GHS Hazard Statements

Code Nqe Lus Tshaj Tawm Txog Hazard Qhov chaw
H335 Tej zaum yuav ua rau ua pa ua pa European Chemical Agency (ECHA) Classification & Labelling Inventory - Tshaj tawm kev faib tawm thiab kev sau npe - cov ntawv ceeb toom feem ntau, European Chemical Agency (ECHA) Classification & Labelling Inventory - Ceeb toom kev faib tawm thiab sau npe - cov ntawv ceeb toom loj tshaj plaws
H319 Ua rau mob qhov muag loj European Chemical Agency (ECHA) Classification & Labelling Inventory - Tshaj tawm kev faib tawm thiab kev sau npe - cov ntawv ceeb toom feem ntau, European Chemical Agency (ECHA) Classification & Labelling Inventory - Ceeb toom kev faib tawm thiab sau npe - cov ntawv ceeb toom loj tshaj plaws
H315 Ua rau tawv nqaij khaus European Chemical Agency (ECHA) Classification & Labelling Inventory - Tshaj tawm kev faib tawm thiab kev sau npe - cov ntawv ceeb toom feem ntau, European Chemical Agency (ECHA) Classification & Labelling Inventory - Ceeb toom kev faib tawm thiab sau npe - cov ntawv ceeb toom loj tshaj plaws
H302 Ua phem yog nqos European Chemical Agency (ECHA) Classification & Labelling Inventory - Tshaj tawm kev faib tawm thiab kev sau npe - cov ntawv ceeb toom feem ntau, European Chemical Agency (ECHA) Classification & Labelling Inventory - Ceeb toom kev faib tawm thiab sau npe - cov ntawv ceeb toom loj tshaj plaws

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