2-[3-(3-chloro-4-methylphenyl)propanoylamino]-2-methylpentanoic acid

C16H22ClNO3 — CID 43619035

IUPAC2-[3-(3-chloro-4-methylphenyl)propanoylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)CCc1ccc(C)c(Cl)c1)C(=O)O
InChIInChI=1S/C16H22ClNO3/c1-4-9-16(3,15(20)21)18-14(19)8-7-12-6-5-11(2)13(17)10-12/h5-6,10H,4,7-9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyCYHQVCKBQWIKRU-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.34
Rot. Bonds7

About 2-[3-(3-chloro-4-methylphenyl)propanoylamino]-2-methylpentanoic acid

2-[3-(3-chloro-4-methylphenyl)propanoylamino]-2-methylpentanoic acid (PubChem CID 43619035) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-methylphenyl)propanoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(3-chloro-4-methylphenyl)propanoylamino]-2-methylpentanoic acid
PubChem CID43619035
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name2-[3-(3-chloro-4-methylphenyl)propanoylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)CCc1ccc(C)c(Cl)c1)C(=O)O
InChIInChI=1S/C16H22ClNO3/c1-4-9-16(3,15(20)21)18-14(19)8-7-12-6-5-11(2)13(17)10-12/h5-6,10H,4,7-9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyCYHQVCKBQWIKRU-UHFFFAOYSA-N
XLogP3.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-methylphenyl)propanoylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[3-(3-chloro-4-methylphenyl)propanoylamino]-2-methylpentanoic acid (CID 43619035) is 2-[3-(3-chloro-4-methylphenyl)propanoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[3-(3-chloro-4-methylphenyl)propanoylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[3-(3-chloro-4-methylphenyl)propanoylamino]-2-methylpentanoic acid is CCCC(C)(NC(=O)CCc1ccc(C)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[3-(3-chloro-4-methylphenyl)propanoylamino]-2-methylpentanoic acid?
The InChIKey is CYHQVCKBQWIKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-4-9-16(3,15(20)21)18-14(19)8-7-12-6-5-11(2)13(17)10-12/h5-6,10H,4,7-9H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[3-(3-chloro-4-methylphenyl)propanoylamino]-2-methylpentanoic acid?
2-[3-(3-chloro-4-methylphenyl)propanoylamino]-2-methylpentanoic acid has a molecular weight of 311.81 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-methylphenyl)propanoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 43619035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).