2-acetamido-3-(3-chloro-4-hydroxy-5-methylphenyl)butanoic acid

C13H16ClNO4 — CID 69064504

IUPAC2-acetamido-3-(3-chloro-4-hydroxy-5-methylphenyl)butanoic acid
SMILESCC(=O)NC(C(=O)O)C(C)c1cc(C)c(O)c(Cl)c1
InChIInChI=1S/C13H16ClNO4/c1-6-4-9(5-10(14)12(6)17)7(2)11(13(18)19)15-8(3)16/h4-5,7,11,17H,1-3H3,(H,15,16)(H,18,19)
InChIKeyZPDMOHNAOLCBPX-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.05
Rot. Bonds4

About 2-acetamido-3-(3-chloro-4-hydroxy-5-methylphenyl)butanoic acid

2-acetamido-3-(3-chloro-4-hydroxy-5-methylphenyl)butanoic acid (PubChem CID 69064504) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-acetamido-3-(3-chloro-4-hydroxy-5-methylphenyl)butanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3-chloro-4-hydroxy-5-methylphenyl)butanoic acid
PubChem CID69064504
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name2-acetamido-3-(3-chloro-4-hydroxy-5-methylphenyl)butanoic acid
SMILESCC(=O)NC(C(=O)O)C(C)c1cc(C)c(O)c(Cl)c1
InChIInChI=1S/C13H16ClNO4/c1-6-4-9(5-10(14)12(6)17)7(2)11(13(18)19)15-8(3)16/h4-5,7,11,17H,1-3H3,(H,15,16)(H,18,19)
InChIKeyZPDMOHNAOLCBPX-UHFFFAOYSA-N
XLogP2.05
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-acetamido-3-(3-chloro-4-hydroxy-5-methylphenyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chloro-4-hydroxy-5-methylphenyl)propanoic acid
CID 84783600
2-acetamido-3-phenylbutanoic acid
CID 14036079
4-(1-aminoethyl)-2-chloro-6-methylphenol
CID 84660355
N-[3-(3-chloro-4-hydroxy-5-methylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170829972
methyl 2-(3-chloro-4-hydroxy-5-methylphenyl)-2-hydroxyacetate
CID 117333182
3-(3-chloro-4-hydroxy-5-methylphenyl)-3-cyclopropylpropanoic acid
CID 117389808
(2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid
CID 40558447
2-amino-1-(3-chloro-4-hydroxy-5-methylphenyl)propan-1-one
CID 84679949
1-(3-chloro-4-hydroxy-5-methylphenyl)ethanone
CID 679502
(3S)-3-acetamido-3-(3-chloro-4-methylphenyl)propanoic acid
CID 106817778
(2R,3S)-2-acetamido-3-hydroxybutanoic acid
CID 11062687
methyl (2S)-2-amino-3-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride
CID 69314172

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3-chloro-4-hydroxy-5-methylphenyl)butanoic acid?
The IUPAC name of 2-acetamido-3-(3-chloro-4-hydroxy-5-methylphenyl)butanoic acid (CID 69064504) is 2-acetamido-3-(3-chloro-4-hydroxy-5-methylphenyl)butanoic acid.
What is the SMILES notation for 2-acetamido-3-(3-chloro-4-hydroxy-5-methylphenyl)butanoic acid?
The canonical SMILES for 2-acetamido-3-(3-chloro-4-hydroxy-5-methylphenyl)butanoic acid is CC(=O)NC(C(=O)O)C(C)c1cc(C)c(O)c(Cl)c1.
What is the InChIKey of 2-acetamido-3-(3-chloro-4-hydroxy-5-methylphenyl)butanoic acid?
The InChIKey is ZPDMOHNAOLCBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-6-4-9(5-10(14)12(6)17)7(2)11(13(18)19)15-8(3)16/h4-5,7,11,17H,1-3H3,(H,15,16)(H,18,19).
What are the key properties of 2-acetamido-3-(3-chloro-4-hydroxy-5-methylphenyl)butanoic acid?
2-acetamido-3-(3-chloro-4-hydroxy-5-methylphenyl)butanoic acid has a molecular weight of 285.73 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3-chloro-4-hydroxy-5-methylphenyl)butanoic acid is sourced from PubChem (CID 69064504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).