[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate

C20H23N3O8S — CID 40882090

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@@H](C)O)cc1
InChIInChI=1S/C20H23N3O8S/c1-12-4-8-16(9-5-12)32(29,30)22-19(14(3)24)20(26)31-11-18(25)21-17-10-15(23(27)28)7-6-13(17)2/h4-10,14,19,22,24H,11H2,1-3H3,(H,21,25)/t14-,19-/m1/s1
InChIKeyPYZZHLSAFMJNJP-AUUYWEPGSA-N
MW465.48 g/mol
LogP1.42
Rot. Bonds9

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 40882090) has the molecular formula C20H23N3O8S and a molecular weight of 465.48 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID40882090
Molecular FormulaC20H23N3O8S
Molecular Weight465.48 g/mol
Exact Mass465.12
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@@H](C)O)cc1
InChIInChI=1S/C20H23N3O8S/c1-12-4-8-16(9-5-12)32(29,30)22-19(14(3)24)20(26)31-11-18(25)21-17-10-15(23(27)28)7-6-13(17)2/h4-10,14,19,22,24H,11H2,1-3H3,(H,21,25)/t14-,19-/m1/s1
InChIKeyPYZZHLSAFMJNJP-AUUYWEPGSA-N
XLogP1.42
TPSA164.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 51.42
H-Bond Donors ≤ 53
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'}

Analyze [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate with MolForge

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Related Compounds

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 40882093
N-(2-methyl-5-nitrophenyl)-2-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 126251064
N-(2-methyl-5-nitrophenyl)-2-(4-methylphenoxy)acetamide
CID 695153
[2-(3,4-diethoxyanilino)-2-oxoethyl] (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 41187847
[2-(3,4-dimethylanilino)-2-oxoethyl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2429146
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46788858
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 4843405
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7229794
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811029
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326630
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2090482

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate (CID 40882090) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate is Cc1ccc(S(=O)(=O)N[C@@H](C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@@H](C)O)cc1.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is PYZZHLSAFMJNJP-AUUYWEPGSA-N. The full InChI is InChI=1S/C20H23N3O8S/c1-12-4-8-16(9-5-12)32(29,30)22-19(14(3)24)20(26)31-11-18(25)21-17-10-15(23(27)28)7-6-13(17)2/h4-10,14,19,22,24H,11H2,1-3H3,(H,21,25)/t14-,19-/m1/s1.
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 465.48 g/mol, XLogP of 1.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 40882090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).