(2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate

C12H12ClN2O5S- — CID 2468369

IUPAC(2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)[O-]
InChIInChI=1S/C12H13ClN2O5S/c1-21-5-4-10(12(17)18)14-11(16)8-3-2-7(15(19)20)6-9(8)13/h2-3,6,10H,4-5H2,1H3,(H,14,16)(H,17,18)/p-1/t10-/m1/s1
InChIKeyKAOQIXZZUZYNRH-SNVBAGLBSA-M
MW331.76 g/mol
LogP0.85
Rot. Bonds7

About (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate

(2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 2468369) has the molecular formula C12H12ClN2O5S- and a molecular weight of 331.76 g/mol. Its IUPAC name is (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID2468369
Molecular FormulaC12H12ClN2O5S-
Molecular Weight331.76 g/mol
Exact Mass331.02
IUPAC Name(2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)[O-]
InChIInChI=1S/C12H13ClN2O5S/c1-21-5-4-10(12(17)18)14-11(16)8-3-2-7(15(19)20)6-9(8)13/h2-3,6,10H,4-5H2,1H3,(H,14,16)(H,17,18)/p-1/t10-/m1/s1
InChIKeyKAOQIXZZUZYNRH-SNVBAGLBSA-M
XLogP0.85
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 50.85
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

2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 9164071
2-chloroprop-2-enyl 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 43020961
[(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982800
2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]-4-nitrobenzamide
CID 25384273
phenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2092044
(2-amino-2-oxo-1-phenylethyl) 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 43039996
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 6216075
(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
(4-nitrophenyl)methyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2493644
2-chloro-N-[(2R)-1-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 2571832
2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide
CID 55347601
1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2480198

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate (CID 2468369) is (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate is CSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)[O-].
What is the InChIKey of (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is KAOQIXZZUZYNRH-SNVBAGLBSA-M. The full InChI is InChI=1S/C12H13ClN2O5S/c1-21-5-4-10(12(17)18)14-11(16)8-3-2-7(15(19)20)6-9(8)13/h2-3,6,10H,4-5H2,1H3,(H,14,16)(H,17,18)/p-1/t10-/m1/s1.
What are the key properties of (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate?
(2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 331.76 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2468369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).