(2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid

C11H14N2O6S2 — CID 29043830

IUPAC(2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid
SMILESCSCC[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H14N2O6S2/c1-20-6-5-10(11(14)15)12-21(18,19)9-4-2-3-8(7-9)13(16)17/h2-4,7,10,12H,5-6H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyJLMVTHUJLQHPCZ-JTQLQIEISA-N
MW334.38 g/mol
LogP1.08
Rot. Bonds8

About (2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid

(2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid (PubChem CID 29043830) has the molecular formula C11H14N2O6S2 and a molecular weight of 334.38 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid
PubChem CID29043830
Molecular FormulaC11H14N2O6S2
Molecular Weight334.38 g/mol
Exact Mass334.03
IUPAC Name(2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid
SMILESCSCC[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H14N2O6S2/c1-20-6-5-10(11(14)15)12-21(18,19)9-4-2-3-8(7-9)13(16)17/h2-4,7,10,12H,5-6H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyJLMVTHUJLQHPCZ-JTQLQIEISA-N
XLogP1.08
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.08
H-Bond Donors ≤ 52
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-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43084186
(2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 40597330
(2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid
CID 2055040
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 3485177
2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 16785952
(2S)-2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 30080051
(2S)-2-[(4-cyano-3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 106831491
4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 43103608
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 3153126
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 35767120

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid (CID 29043830) is (2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid is CSCC[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid?
The InChIKey is JLMVTHUJLQHPCZ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14N2O6S2/c1-20-6-5-10(11(14)15)12-21(18,19)9-4-2-3-8(7-9)13(16)17/h2-4,7,10,12H,5-6H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid?
(2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid has a molecular weight of 334.38 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 29043830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).