methyl (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-(4-nitrophenyl)propanoate

C23H21N3O7S — CID 69377021

IUPACmethyl (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)Nc1ccccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H21N3O7S/c1-33-22(27)20(15-16-11-13-17(14-12-16)26(29)30)25-23(28)24-19-9-5-6-10-21(19)34(31,32)18-7-3-2-4-8-18/h2-14,20H,15H2,1H3,(H2,24,25,28)/t20-/m0/s1
InChIKeyGGTWWRLEQLYTGN-FQEVSTJZSA-N
MW483.50 g/mol
LogP3.33
Rot. Bonds8

About methyl (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-(4-nitrophenyl)propanoate

methyl (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-(4-nitrophenyl)propanoate (PubChem CID 69377021) has the molecular formula C23H21N3O7S and a molecular weight of 483.50 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-(4-nitrophenyl)propanoate
PubChem CID69377021
Molecular FormulaC23H21N3O7S
Molecular Weight483.50 g/mol
Exact Mass483.11
IUPAC Namemethyl (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)Nc1ccccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H21N3O7S/c1-33-22(27)20(15-16-11-13-17(14-12-16)26(29)30)25-23(28)24-19-9-5-6-10-21(19)34(31,32)18-7-3-2-4-8-18/h2-14,20H,15H2,1H3,(H2,24,25,28)/t20-/m0/s1
InChIKeyGGTWWRLEQLYTGN-FQEVSTJZSA-N
XLogP3.33
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (2S)-2-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 147483969
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
(2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 69375454
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-(4-nitrophenyl)propanoate
CID 174425160
methyl (2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3-(4-nitrophenyl)propanoate
CID 67796922
methyl 2-[(2-ethyl-6-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 18406045
tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-nitrophenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 10304245
methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 162193199

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-(4-nitrophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-(4-nitrophenyl)propanoate (CID 69377021) is methyl (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-(4-nitrophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-(4-nitrophenyl)propanoate is COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)Nc1ccccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-(4-nitrophenyl)propanoate?
The InChIKey is GGTWWRLEQLYTGN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21N3O7S/c1-33-22(27)20(15-16-11-13-17(14-12-16)26(29)30)25-23(28)24-19-9-5-6-10-21(19)34(31,32)18-7-3-2-4-8-18/h2-14,20H,15H2,1H3,(H2,24,25,28)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-(4-nitrophenyl)propanoate?
methyl (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-(4-nitrophenyl)propanoate has a molecular weight of 483.50 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 69377021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).