benzyl N-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C27H32N2O5S — CID 10300405

IUPACbenzyl N-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H32N2O5S/c1-2-18-29(35(32,33)24-16-10-5-11-17-24)20-26(30)25(19-22-12-6-3-7-13-22)28-27(31)34-21-23-14-8-4-9-15-23/h3-17,25-26,30H,2,18-21H2,1H3,(H,28,31)/t25-,26+/m0/s1
InChIKeyHHGLGZZNICFFJP-IZZNHLLZSA-N
MW496.63 g/mol
LogP3.99
Rot. Bonds12

About benzyl N-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

benzyl N-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 10300405) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID10300405
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC Namebenzyl N-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H32N2O5S/c1-2-18-29(35(32,33)24-16-10-5-11-17-24)20-26(30)25(19-22-12-6-3-7-13-22)28-27(31)34-21-23-14-8-4-9-15-23/h3-17,25-26,30H,2,18-21H2,1H3,(H,28,31)/t25-,26+/m0/s1
InChIKeyHHGLGZZNICFFJP-IZZNHLLZSA-N
XLogP3.99
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S,3R)-3-hydroxy-4-[3-methylbutyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 508286
benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577
benzyl N-[(3R)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57210770
benzyl N-[(2S,3R)-4-[benzenesulfonyl(cyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 508285
[4-(1-aminoethenyl)phenyl]methyl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59979785
(1-methanidylpyridin-1-ium-4-yl)methyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54029840
butane;ethane;methoxymethyl N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 142066892
(1-oxidopyridin-1-ium-3-yl)methyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54539191
benzyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(2-phenylethenylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate
CID 508301
4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 57079868
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385619

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 10300405) is benzyl N-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of benzyl N-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is HHGLGZZNICFFJP-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-2-18-29(35(32,33)24-16-10-5-11-17-24)20-26(30)25(19-22-12-6-3-7-13-22)28-27(31)34-21-23-14-8-4-9-15-23/h3-17,25-26,30H,2,18-21H2,1H3,(H,28,31)/t25-,26+/m0/s1.
What are the key properties of benzyl N-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
benzyl N-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 496.63 g/mol, XLogP of 3.99, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 10300405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).