methyl (2S)-4-methylsulfonyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate

C19H20N2O7S — CID 18392928

IUPACmethyl (2S)-4-methylsulfonyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate
SMILESCOC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c1ccc([N+](=O)[O-])cc1-c1ccccc1
InChIInChI=1S/C19H20N2O7S/c1-28-19(23)17(10-11-29(2,26)27)20-18(22)15-9-8-14(21(24)25)12-16(15)13-6-4-3-5-7-13/h3-9,12,17H,10-11H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKeyPZFUNUPYQHHASP-KRWDZBQOSA-N
MW420.44 g/mol
LogP1.97
Rot. Bonds8

About methyl (2S)-4-methylsulfonyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate

methyl (2S)-4-methylsulfonyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate (PubChem CID 18392928) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is methyl (2S)-4-methylsulfonyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methylsulfonyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate
PubChem CID18392928
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Namemethyl (2S)-4-methylsulfonyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate
SMILESCOC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c1ccc([N+](=O)[O-])cc1-c1ccccc1
InChIInChI=1S/C19H20N2O7S/c1-28-19(23)17(10-11-29(2,26)27)20-18(22)15-9-8-14(21(24)25)12-16(15)13-6-4-3-5-7-13/h3-9,12,17H,10-11H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKeyPZFUNUPYQHHASP-KRWDZBQOSA-N
XLogP1.97
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
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-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate
CID 59948443
methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 18104474
2-chloro-N-[(2R)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 9210193
(2-nitrophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 43056517
(3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
CID 87371804
(2R)-3-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 80751071
ethyl (2S)-4-methyl-2-[(2-naphthalen-1-yl-4-nitrobenzoyl)amino]pentanoate
CID 10598947
methyl (2S)-2-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 58717845
methyl (2R)-2-[(4-bromo-2-phenylbenzoyl)amino]-3-phenylpropanoate
CID 90805913
methyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate
CID 22986155
2-amino-N-(4-methoxybutan-2-yl)-5-nitrobenzamide
CID 64605955
(4-nitro-2-phenylphenyl) hydrogen carbonate
CID 53438460

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methylsulfonyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate?
The IUPAC name of methyl (2S)-4-methylsulfonyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate (CID 18392928) is methyl (2S)-4-methylsulfonyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-4-methylsulfonyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate?
The canonical SMILES for methyl (2S)-4-methylsulfonyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate is COC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c1ccc([N+](=O)[O-])cc1-c1ccccc1.
What is the InChIKey of methyl (2S)-4-methylsulfonyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate?
The InChIKey is PZFUNUPYQHHASP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-28-19(23)17(10-11-29(2,26)27)20-18(22)15-9-8-14(21(24)25)12-16(15)13-6-4-3-5-7-13/h3-9,12,17H,10-11H2,1-2H3,(H,20,22)/t17-/m0/s1.
What are the key properties of methyl (2S)-4-methylsulfonyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate?
methyl (2S)-4-methylsulfonyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate has a molecular weight of 420.44 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methylsulfonyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate is sourced from PubChem (CID 18392928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).