2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid

C12H13ClN2O5S — CID 3726936

IUPAC2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H13ClN2O5S/c1-21-5-4-9(12(17)18)14-11(16)7-2-3-8(13)10(6-7)15(19)20/h2-3,6,9H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyVZGWGQNOCDOXJA-UHFFFAOYSA-N
MW332.77 g/mol
LogP2.18
Rot. Bonds7

About 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid

2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 3726936) has the molecular formula C12H13ClN2O5S and a molecular weight of 332.77 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID3726936
Molecular FormulaC12H13ClN2O5S
Molecular Weight332.77 g/mol
Exact Mass332.02
IUPAC Name2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H13ClN2O5S/c1-21-5-4-9(12(17)18)14-11(16)7-2-3-8(13)10(6-7)15(19)20/h2-3,6,9H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyVZGWGQNOCDOXJA-UHFFFAOYSA-N
XLogP2.18
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 3726936) is 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is VZGWGQNOCDOXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5S/c1-21-5-4-9(12(17)18)14-11(16)7-2-3-8(13)10(6-7)15(19)20/h2-3,6,9H,4-5H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid?
2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 332.77 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 3726936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).