2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid

C13H16ClNO3 — CID 2997587

IUPAC2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-3-8(2)11(13(17)18)15-12(16)9-4-6-10(14)7-5-9/h4-8,11H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyLASGEJISYLOCTM-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.57
Rot. Bonds5

About 2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid

2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid (PubChem CID 2997587) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
PubChem CID2997587
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-3-8(2)11(13(17)18)15-12(16)9-4-6-10(14)7-5-9/h4-8,11H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyLASGEJISYLOCTM-UHFFFAOYSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid?
The IUPAC name of 2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid (CID 2997587) is 2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid?
The InChIKey is LASGEJISYLOCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-3-8(2)11(13(17)18)15-12(16)9-4-6-10(14)7-5-9/h4-8,11H,3H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid?
2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 2997587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).