benzyl N-[(2S,3S)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[benzyl-(2-diazoacetyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C81H88N8O12 — CID 158611683

IUPACbenzyl N-[(2S,3S)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[benzyl-(2-diazoacetyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.CC(=O)N(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.[N-]=[N+]=CC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H28N4O4.2C27H30N2O4/c28-29-17-26(33)31(18-22-12-6-2-7-13-22)19-25(32)24(16-21-10-4-1-5-11-21)30-27(34)35-20-23-14-8-3-9-15-23;2*1-21(30)29(18-23-13-7-3-8-14-23)19-26(31)25(17-22-11-5-2-6-12-22)28-27(32)33-20-24-15-9-4-10-16-24/h1-15,17,24-25,32H,16,18-20H2,(H,30,34);2*2-16,25-26,31H,17-20H2,1H3,(H,28,32)/t24-,25+;25-,26+;25-,26-/m000/s1
InChIKeyHWXJATQHGVUPNY-TWFQAPQTSA-N
MW1365.64 g/mol
LogP11.08
Rot. Bonds31

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

benzyl N-[(2S,3S)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[benzyl-(2-diazoacetyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 158611683) has the molecular formula C81H88N8O12 and a molecular weight of 1365.64 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[benzyl-(2-diazoacetyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[benzyl-(2-diazoacetyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID158611683
Molecular FormulaC81H88N8O12
Molecular Weight1365.64 g/mol
Exact Mass1364.65
IUPAC Namebenzyl N-[(2S,3S)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[benzyl-(2-diazoacetyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.CC(=O)N(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.[N-]=[N+]=CC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H28N4O4.2C27H30N2O4/c28-29-17-26(33)31(18-22-12-6-2-7-13-22)19-25(32)24(16-21-10-4-1-5-11-21)30-27(34)35-20-23-14-8-3-9-15-23;2*1-21(30)29(18-23-13-7-3-8-14-23)19-26(31)25(17-22-11-5-2-6-12-22)28-27(32)33-20-24-15-9-4-10-16-24/h1-15,17,24-25,32H,16,18-20H2,(H,30,34);2*2-16,25-26,31H,17-20H2,1H3,(H,28,32)/t24-,25+;25-,26+;25-,26-/m000/s1
InChIKeyHWXJATQHGVUPNY-TWFQAPQTSA-N
XLogP11.08
TPSA273.01 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001365.64
LogP ≤ 511.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze benzyl N-[(2S,3S)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[benzyl-(2-diazoacetyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[3-hydroxy-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23574370
2,2-dimethylpropyl N-[(2S,3R)-4-[benzyl-[(2R,3S)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 10327048
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
benzyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 10087705
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
benzyl N-[(2S,3R)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl-[(4-chlorophenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 10212478
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
tert-butyl N-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate
CID 10142337
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
benzyl N-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 10300405
benzyl N-[(3R)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57210770

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[benzyl-(2-diazoacetyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[benzyl-(2-diazoacetyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 158611683) is benzyl N-[(2S,3S)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[benzyl-(2-diazoacetyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[benzyl-(2-diazoacetyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[benzyl-(2-diazoacetyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.CC(=O)N(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.[N-]=[N+]=CC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S,3S)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[benzyl-(2-diazoacetyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is HWXJATQHGVUPNY-TWFQAPQTSA-N. The full InChI is InChI=1S/C27H28N4O4.2C27H30N2O4/c28-29-17-26(33)31(18-22-12-6-2-7-13-22)19-25(32)24(16-21-10-4-1-5-11-21)30-27(34)35-20-23-14-8-3-9-15-23;2*1-21(30)29(18-23-13-7-3-8-14-23)19-26(31)25(17-22-11-5-2-6-12-22)28-27(32)33-20-24-15-9-4-10-16-24/h1-15,17,24-25,32H,16,18-20H2,(H,30,34);2*2-16,25-26,31H,17-20H2,1H3,(H,28,32)/t24-,25+;25-,26+;25-,26-/m000/s1.
What are the key properties of benzyl N-[(2S,3S)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[benzyl-(2-diazoacetyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
benzyl N-[(2S,3S)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[benzyl-(2-diazoacetyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 1365.64 g/mol, XLogP of 11.08, 31 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[benzyl-(2-diazoacetyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 158611683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).