(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate

C12H13N2O5S- — CID 7063439

IUPAC(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
SMILESCSCC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)[O-]
InChIInChI=1S/C12H14N2O5S/c1-20-6-5-10(12(16)17)13-11(15)8-3-2-4-9(7-8)14(18)19/h2-4,7,10H,5-6H2,1H3,(H,13,15)(H,16,17)/p-1/t10-/m1/s1
InChIKeyQXXOOFQUSPEKGT-SNVBAGLBSA-M
MW297.31 g/mol
LogP0.20
Rot. Bonds7

About (2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate

(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate (PubChem CID 7063439) has the molecular formula C12H13N2O5S- and a molecular weight of 297.31 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
PubChem CID7063439
Molecular FormulaC12H13N2O5S-
Molecular Weight297.31 g/mol
Exact Mass297.06
IUPAC Name(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
SMILESCSCC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)[O-]
InChIInChI=1S/C12H14N2O5S/c1-20-6-5-10(12(16)17)13-11(15)8-3-2-4-9(7-8)14(18)19/h2-4,7,10H,5-6H2,1H3,(H,13,15)(H,16,17)/p-1/t10-/m1/s1
InChIKeyQXXOOFQUSPEKGT-SNVBAGLBSA-M
XLogP0.20
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid
CID 119221525
N-[(2R)-1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8760087
2-methyl-3-[methyl-[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]propanoic acid
CID 119228782
N-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 9179530
N-[1-[1-(4-bromophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 112761873
N-[4-methylsulfanyl-1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide
CID 56549091
N-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 55334741
N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 9391406
(2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2468369
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324009
N-[(2S)-1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8745440
N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119373277

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
The IUPAC name of (2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate (CID 7063439) is (2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate is CSCC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)[O-].
What is the InChIKey of (2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
The InChIKey is QXXOOFQUSPEKGT-SNVBAGLBSA-M. The full InChI is InChI=1S/C12H14N2O5S/c1-20-6-5-10(12(16)17)13-11(15)8-3-2-4-9(7-8)14(18)19/h2-4,7,10H,5-6H2,1H3,(H,13,15)(H,16,17)/p-1/t10-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate has a molecular weight of 297.31 g/mol, XLogP of 0.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate is sourced from PubChem (CID 7063439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).