2-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoic acid

C14H17NO4 — CID 76930543

IUPAC2-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C14H17NO4/c1-3-12(14(18)19)15(2)13(17)9-6-10-4-7-11(16)8-5-10/h4-9,12,16H,3H2,1-2H3,(H,18,19)
InChIKeyKOOXQQHIRUHPCX-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.73
Rot. Bonds5

About 2-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoic acid

2-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoic acid (PubChem CID 76930543) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoic acid
PubChem CID76930543
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C14H17NO4/c1-3-12(14(18)19)15(2)13(17)9-6-10-4-7-11(16)8-5-10/h4-9,12,16H,3H2,1-2H3,(H,18,19)
InChIKeyKOOXQQHIRUHPCX-UHFFFAOYSA-N
XLogP1.73
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]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-(4-ethoxyphenyl)prop-2-enoyl-methylamino]butanoic acid
CID 76930450
2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]butanoic acid
CID 76930433
2-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]butanoic acid
CID 76930490
(E)-3-(4-hydroxyphenyl)-N-methyl-N-phenylprop-2-enamide
CID 84552100
2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
CID 76865238
ethanol;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 159734710
2-[carboxymethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
CID 77003605
N-butan-2-yl-3-(4-hydroxyphenyl)prop-2-enamide
CID 73010667
2-[3-(3-aminophenyl)prop-2-enoyl-methylamino]pentanoic acid
CID 175537141
(2S)-3-(1H-imidazol-5-yl)-2-[methyl-[3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 90857792
(E)-N-[(4R)-2,6-dimethyl-3-oxoheptan-4-yl]-N-methyl-3-phenylprop-2-enamide
CID 58901335
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoic acid?
The IUPAC name of 2-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoic acid (CID 76930543) is 2-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoic acid.
What is the SMILES notation for 2-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoic acid?
The canonical SMILES for 2-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoic acid is CCC(C(=O)O)N(C)C(=O)C=Cc1ccc(O)cc1.
What is the InChIKey of 2-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoic acid?
The InChIKey is KOOXQQHIRUHPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-12(14(18)19)15(2)13(17)9-6-10-4-7-11(16)8-5-10/h4-9,12,16H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoic acid?
2-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoic acid is sourced from PubChem (CID 76930543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).