3-(butanoylamino)-3-(3-methylphenyl)propanoic acid

C14H19NO3 — CID 112508722

IUPAC3-(butanoylamino)-3-(3-methylphenyl)propanoic acid
SMILESCCCC(=O)NC(CC(=O)O)c1cccc(C)c1
InChIInChI=1S/C14H19NO3/c1-3-5-13(16)15-12(9-14(17)18)11-7-4-6-10(2)8-11/h4,6-8,12H,3,5,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBRBHNZIRAZSAQO-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.43
Rot. Bonds6

About 3-(butanoylamino)-3-(3-methylphenyl)propanoic acid

3-(butanoylamino)-3-(3-methylphenyl)propanoic acid (PubChem CID 112508722) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(butanoylamino)-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(butanoylamino)-3-(3-methylphenyl)propanoic acid
PubChem CID112508722
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-(butanoylamino)-3-(3-methylphenyl)propanoic acid
SMILESCCCC(=O)NC(CC(=O)O)c1cccc(C)c1
InChIInChI=1S/C14H19NO3/c1-3-5-13(16)15-12(9-14(17)18)11-7-4-6-10(2)8-11/h4,6-8,12H,3,5,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBRBHNZIRAZSAQO-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(butanoylamino)-3-(3-methylphenyl)propanoic 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

3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid
CID 112509587
3-acetamido-3-(3-methylphenyl)propanoic acid
CID 63650206
3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 3730733
3-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461281
N-(3-amino-3-oxo-1-phenylpropyl)butanamide
CID 44600497
3-[(2-indol-1-ylacetyl)amino]-3-(3-methylphenyl)propanoic acid
CID 166319506
4-[[(1R)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoic acid
CID 81363109
3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid
CID 112508887
N-(2-hydroxy-1-phenylethyl)butanamide
CID 63184192
3-(diethylamino)-3-(3-methylphenyl)propanoic acid
CID 64526213
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164
4-(methylamino)-4-(3-methylphenyl)butan-2-one
CID 116956083

Frequently Asked Questions

What is the IUPAC name of 3-(butanoylamino)-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-(butanoylamino)-3-(3-methylphenyl)propanoic acid (CID 112508722) is 3-(butanoylamino)-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(butanoylamino)-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-(butanoylamino)-3-(3-methylphenyl)propanoic acid is CCCC(=O)NC(CC(=O)O)c1cccc(C)c1.
What is the InChIKey of 3-(butanoylamino)-3-(3-methylphenyl)propanoic acid?
The InChIKey is BRBHNZIRAZSAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-5-13(16)15-12(9-14(17)18)11-7-4-6-10(2)8-11/h4,6-8,12H,3,5,9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-(butanoylamino)-3-(3-methylphenyl)propanoic acid?
3-(butanoylamino)-3-(3-methylphenyl)propanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butanoylamino)-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 112508722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).