methyl (3S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate

C26H26N2O8S — CID 135064942

IUPACmethyl (3S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)C([C@H](CCc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H26N2O8S/c1-35-25(29)24(37(33,34)22-15-13-21(14-16-22)28(31)32)23(17-12-19-8-4-2-5-9-19)27-26(30)36-18-20-10-6-3-7-11-20/h2-11,13-16,23-24H,12,17-18H2,1H3,(H,27,30)/t23-,24?/m0/s1
InChIKeyWPPOPKZVTZNGPZ-UXMRNZNESA-N
MW526.57 g/mol
LogP3.84
Rot. Bonds11

About methyl (3S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate

methyl (3S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 135064942) has the molecular formula C26H26N2O8S and a molecular weight of 526.57 g/mol. Its IUPAC name is methyl (3S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl (3S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate
PubChem CID135064942
Molecular FormulaC26H26N2O8S
Molecular Weight526.57 g/mol
Exact Mass526.14
IUPAC Namemethyl (3S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)C([C@H](CCc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H26N2O8S/c1-35-25(29)24(37(33,34)22-15-13-21(14-16-22)28(31)32)23(17-12-19-8-4-2-5-9-19)27-26(30)36-18-20-10-6-3-7-11-20/h2-11,13-16,23-24H,12,17-18H2,1H3,(H,27,30)/t23-,24?/m0/s1
InChIKeyWPPOPKZVTZNGPZ-UXMRNZNESA-N
XLogP3.84
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-2-(benzenesulfonyl)-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 135064297
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
benzyl N-[(2S,3R)-3-hydroxy-4-[3-methylbutyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 508286
benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 74765224
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate
CID 57362522
3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid
CID 70378280
methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118276665
benzyl N-(4-nitroanilino)carbamate
CID 101274161

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of methyl (3S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate (CID 135064942) is methyl (3S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for methyl (3S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for methyl (3S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate is COC(=O)C([C@H](CCc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (3S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is WPPOPKZVTZNGPZ-UXMRNZNESA-N. The full InChI is InChI=1S/C26H26N2O8S/c1-35-25(29)24(37(33,34)22-15-13-21(14-16-22)28(31)32)23(17-12-19-8-4-2-5-9-19)27-26(30)36-18-20-10-6-3-7-11-20/h2-11,13-16,23-24H,12,17-18H2,1H3,(H,27,30)/t23-,24?/m0/s1.
What are the key properties of methyl (3S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate?
methyl (3S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 526.57 g/mol, XLogP of 3.84, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 135064942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).