3-[3-(2-methylphenyl)butanoylamino]propanoic acid

C14H19NO3 — CID 119177010

IUPAC3-[3-(2-methylphenyl)butanoylamino]propanoic acid
SMILESCc1ccccc1C(C)CC(=O)NCCC(=O)O
InChIInChI=1S/C14H19NO3/c1-10-5-3-4-6-12(10)11(2)9-13(16)15-8-7-14(17)18/h3-6,11H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyULGBEPFKNVRQQL-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.08
Rot. Bonds6

About 3-[3-(2-methylphenyl)butanoylamino]propanoic acid

3-[3-(2-methylphenyl)butanoylamino]propanoic acid (PubChem CID 119177010) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[3-(2-methylphenyl)butanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-methylphenyl)butanoylamino]propanoic acid
PubChem CID119177010
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[3-(2-methylphenyl)butanoylamino]propanoic acid
SMILESCc1ccccc1C(C)CC(=O)NCCC(=O)O
InChIInChI=1S/C14H19NO3/c1-10-5-3-4-6-12(10)11(2)9-13(16)15-8-7-14(17)18/h3-6,11H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyULGBEPFKNVRQQL-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-hydroxybutyl)-3-(2-methylphenyl)butanamide
CID 111433573
CID 167634596
CID 167634596
3-[1-(2-methylphenyl)ethylamino]propanoic acid
CID 43087225
4-methyl-2-[[3-(2-methylphenyl)butanoylamino]methyl]pentanoic acid
CID 119252905
4-[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]butanoic acid
CID 119352945
N-(4-hydroxy-2-methylpentyl)-3-(2-methylphenyl)butanamide
CID 111447562
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(2-methylphenyl)butanamide;hydrochloride
CID 120944761
N-(2-hydroxy-2-thiophen-3-ylethyl)-3-(2-methylphenyl)butanamide
CID 111441693
2-[3-(2-fluorophenyl)butanoylamino]acetic acid
CID 119171648
methyl 3-(3-phenylbutanoylamino)propanoate
CID 78784490
N-(3-aminobutyl)-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride
CID 119495043
3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 28510886

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylphenyl)butanoylamino]propanoic acid?
The IUPAC name of 3-[3-(2-methylphenyl)butanoylamino]propanoic acid (CID 119177010) is 3-[3-(2-methylphenyl)butanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-(2-methylphenyl)butanoylamino]propanoic acid?
The canonical SMILES for 3-[3-(2-methylphenyl)butanoylamino]propanoic acid is Cc1ccccc1C(C)CC(=O)NCCC(=O)O.
What is the InChIKey of 3-[3-(2-methylphenyl)butanoylamino]propanoic acid?
The InChIKey is ULGBEPFKNVRQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-5-3-4-6-12(10)11(2)9-13(16)15-8-7-14(17)18/h3-6,11H,7-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[3-(2-methylphenyl)butanoylamino]propanoic acid?
3-[3-(2-methylphenyl)butanoylamino]propanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylphenyl)butanoylamino]propanoic acid is sourced from PubChem (CID 119177010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).