C33H39N5O6 L-Ornithinamide, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5- (aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]- (9CI, ACI)

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C33H39N5O6 L-Ornithinamide, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5- (aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]- (9CI, ACI)

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Product Detail

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Molecular Luj 601.69 ib -
Boiling Point (Predicted) 914.2 ± 65.0 ° C Xov: 760 Torr
Ceev (Predicted) 1.276 ± 0.06 g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 10.63 ± 0.46 Feem ntau acidic kub: 25 ° C

Lwm Lub Npe thiab Tus Kheej

Canonical SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)NC(C(=O)NC4=CC=C(C=C4)CO)CCNC(=O) )N)C(C)C
Isomeric SMILES C(OC(N[C@H](C(N[C@H](C(NC1=CC=C(CO)C=C1)=O)CCNC(N)=O)=O)[ C@H](C)C)=O)C2C=3C(C=4C2=CC=CC4)=CC=CC3
InChI
InChI = 1S/C33H39N5O6/c1-20(2)29(38-33(43)44-19-27-25-10-5-3-8-23(25)24-9-4-6-11- 26(24)27)31(41)37-28(12-7-17-35-32(34)42)30(40)36-22-15-13-21(18-39)14-16- 22/h3-6,8-11,13-16,20,27-29,39H,7,12,17-19H2,1-2H3,(H,36,40)(H,37,41)H , 38, 43) (H3, 34, 3
5,42)/t28-,29-/m0/s1 ib
InChI Key
DALMAZHDNFCDRP-VMPREFPWSA-N
1 Lwm Lub Npe rau Cov Khoom no
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-L-ornithinamide (ACI)

Kev sim Spectra

Spectra muaj
1 H NMR
13 C NMR

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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 809 ib pH 1; Kub: 25 ° C (1) ACD
Bioconcentration Factor 912 ib pH 2; Kub: 25 ° C (1) ACD
Bioconcentration Factor 923 ua pH 3; Kub: 25 ° C (1) ACD
Bioconcentration Factor 924 ib pH 4; Kub: 25 ° C (1) ACD
Bioconcentration Factor 924 ib pH 5; Kub: 25 ° C (1) ACD
Bioconcentration Factor 924 ib pH 6; Kub: 25 ° C (1) ACD
Bioconcentration Factor 924 ib pH 7; Kub: 25 ° C (1) ACD
Bioconcentration Factor 922 ib pH 8; Kub: 25 ° C (1) ACD
Bioconcentration Factor 903 ua pH 9; Kub: 25 ° C (1) ACD
Bioconcentration Factor 750 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 4 040 pH 1; Kub: 25 ° C (1) ACD
Koc 4 550 pH 2; Kub: 25 ° C (1) ACD
Koc ib 4610 pH 3; Kub: 25 ° C (1) ACD
Koc ib 4620 pH 4; Kub: 25 ° C (1) ACD
Koc ib 4620 pH 5; Kub: 25 ° C (1) ACD
Koc ib 4620 pH 6; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Koc ib 4620 pH 7; Kub: 25 ° C (1) ACD
Koc ib 4610 pH 8; Kub: 25 ° C (1) ACD
Koc ib 4510 pH 9; Kub: 25 ° C (1) ACD
Koc ib 3740 pH 10; Kub: 25 ° C (1) ACD
logD 4.15 pH 1; Kub: 25 ° C (1) ACD
logD 4.20 ib pH 2; Kub: 25 ° C (1) ACD
logD 4.20 ib pH 3; Kub: 25 ° C (1) ACD
logD 4.20 ib pH 4; Kub: 25 ° C (1) ACD
logD 4.21 pH 5; Kub: 25 ° C (1) ACD
logD 4.21 pH 6; Kub: 25 ° C (1) ACD
logD 4.20 ib pH 7; Kub: 25 ° C (1) ACD
logD 4.20 ib pH 8; Kub: 25 ° C (1) ACD
logD 4.19 ib pH 9; Kub: 25 ° C (1) ACD
logD 4.11 pH 10; Kub: 25 ° C (1) ACD
logP 4.206 ± 0.767 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 1.7 x 10-4 g/L Kub: 25 ° C (1) ACD
Loj Solubility 2.0 x 10-4 g/L pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 1.7 x 10-4 g/L pH 2; Kub: 25 ° C (1) ACD
Loj Solubility 1.7 x 10-4 g/L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 1.7 x 10-4 g/L pH 4; Kub: 25 ° C (1) ACD
Loj Solubility 1.7 x 10-4 g/L pH 5; Kub: 25 ° C (1) ACD
Loj Solubility 1.7 x 10-4 g/L pH 6; Kub: 25 ° C (1) ACD
Loj Solubility 1.7 x 10-4 g/L pH 7; Kub: 25 ° C (1) ACD
Loj Solubility 1.7 x 10-4 g/L pH 8; Kub: 25 ° C (1) ACD
Loj Solubility 1.7 x 10-4 g/L pH 9; Kub: 25 ° C (1) ACD
Loj Solubility 2.1 x 10-4 g/L pH 10; Kub: 25 ° C (1) ACD
Loj Solubility 1.7 x 10-4 g/L Unbuffered Dej pH 7.00; Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 2.9 x 10-7 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 3.3 x 10-7 mol / L pH 1; Kub: 25 ° C (1) ACD
Molar Solubility 2.9 x 10-7 mol / L pH 2; Kub: 25 ° C (1) ACD
Molar Solubility 2.9 x 10-7 mol / L pH 3; Kub: 25 ° C (1) ACD
Molar Solubility 2.9 x 10-7 mol / L pH 4; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Molar Solubility 2.9 x 10-7 mol / L pH 5; Kub: 25 ° C (1) ACD
Molar Solubility 2.9 x 10-7 mol / L pH 6; Kub: 25 ° C (1) ACD
Molar Solubility 2.9 x 10-7 mol / L pH 7; Kub: 25 ° C (1) ACD
Molar Solubility 2.9 x 10-7 mol / L pH 8; Kub: 25 ° C (1) ACD
Molar Solubility 2.9 x 10-7 mol / L pH 9; Kub: 25 ° C (1) ACD
Molar Solubility 3.5 x 10-7 mol / L pH 10; Kub: 25 ° C (1) ACD
Molar Solubility 2.9 x 10-7 mol / L Unbuffered Dej pH 7.00; Kub: 25 ° C (1) ACD
Molecular Luj 601.69 ib    
pKa 10.63 ± 0.46 Feem ntau acidic kub: 25 ° C (1) ACD
pKa 0.13 ± 0.50 Qhov kub thiab txias tshaj plaws: 25 ° C (1) ACD
Vapor Siab 0 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 1.276 ± 0.06 g / cm3 Kub: 20 ° C; Xov: 760 Torr (1) ACD
Molar Volume 471.2 ± 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 15   (1) ACD
H Txais 11   (1) ACD
H Pub 7   (1) ACD
H Pub/Acceptor Sum 18   (1) ACD
logP 4.206 ± 0.767 Kub: 25 ° C (1) ACD
Molecular Luj 601.69 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 172 A2 ib (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 914.2 ± 65.0 ° C Xov: 760 Torr (1) ACD
Enthalpy ntawm Vaporization 139.25 ± 3.0 kJ/mol Xov: 760 Torr (1) ACD
Flash Point 506.7 ± 34.3 ° 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


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