4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid

C12H14ClNO3 — CID 80538177

IUPAC4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H14ClNO3/c1-8(12(16)17)6-7-14-11(15)9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyVEZWRQXZVVJILJ-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.18
Rot. Bonds5

About 4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid

4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid (PubChem CID 80538177) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid
PubChem CID80538177
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H14ClNO3/c1-8(12(16)17)6-7-14-11(15)9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyVEZWRQXZVVJILJ-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(4-chlorobenzoyl)amino]-2-methylbutanoic 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-methyl-4-[(4-propan-2-ylbenzoyl)amino]butanoic acid
CID 80539325
4-[(4-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 80539044
4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 82883346
3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-2-methylpropanoic acid
CID 119237285
4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80539086
2-methyl-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 104681984
2-methyl-4-(naphthalene-2-carbonylamino)butanoic acid
CID 80538465
4-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid
CID 80538017
2-[(4-chlorobenzoyl)amino]ethylcarbamic acid
CID 19741762
4-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 80538290
4-[(2-chloro-3-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 81453598
4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylbutanoic acid
CID 80538312

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid (CID 80538177) is 4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid is CC(CCNC(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is VEZWRQXZVVJILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-8(12(16)17)6-7-14-11(15)9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid?
4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid has a molecular weight of 255.70 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 80538177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).