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

C12H13ClN2O5 — CID 2396284

IUPAC(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H13ClN2O5/c1-6(2)10(12(17)18)14-11(16)7-3-4-8(13)9(5-7)15(19)20/h3-6,10H,1-2H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyFXYQJFFJQHAXBS-JTQLQIEISA-N
MW300.70 g/mol
LogP2.09
Rot. Bonds5

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

(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 2396284) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoic acid
PubChem CID2396284
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H13ClN2O5/c1-6(2)10(12(17)18)14-11(16)7-3-4-8(13)9(5-7)15(19)20/h3-6,10H,1-2H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyFXYQJFFJQHAXBS-JTQLQIEISA-N
XLogP2.09
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoic acid (CID 2396284) is (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is FXYQJFFJQHAXBS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13ClN2O5/c1-6(2)10(12(17)18)14-11(16)7-3-4-8(13)9(5-7)15(19)20/h3-6,10H,1-2H3,(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoic acid?
(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 300.70 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 2396284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).