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

C14H16ClNO3 — CID 76930490

IUPAC2-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C14H16ClNO3/c1-3-12(14(18)19)16(2)13(17)9-8-10-6-4-5-7-11(10)15/h4-9,12H,3H2,1-2H3,(H,18,19)
InChIKeyJTSXYJNSNLZKRK-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.67
Rot. Bonds5

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

2-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]butanoic acid (PubChem CID 76930490) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]butanoic acid
PubChem CID76930490
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name2-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C14H16ClNO3/c1-3-12(14(18)19)16(2)13(17)9-8-10-6-4-5-7-11(10)15/h4-9,12H,3H2,1-2H3,(H,18,19)
InChIKeyJTSXYJNSNLZKRK-UHFFFAOYSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-(2-chlorophenyl)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-hydroxyphenyl)prop-2-enoyl-methylamino]butanoic acid
CID 76930543
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid
CID 54901044
2-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-methylamino]butanoic acid
CID 76930560
(E)-N-butyl-3-(2-chlorophenyl)-N-phenylprop-2-enamide
CID 17256732
2-[3-(4-ethoxyphenyl)prop-2-enoyl-methylamino]butanoic acid
CID 76930450
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
(E)-3-(2-chlorophenyl)-N-pentan-2-ylprop-2-enamide
CID 6089494
3-(2-chlorophenyl)-N-ethyl-N-(2-methylphenyl)prop-2-enamide
CID 4630618
methyl 3-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]-2-methylpropanoate
CID 76912329
(Z)-4-(2-chlorophenyl)but-3-en-2-one
CID 23273586
N-[3-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-methylamino]ethyl]phenyl]benzamide
CID 46533575
(E)-3-(2-chlorophenyl)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 879942

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]butanoic acid?
The IUPAC name of 2-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]butanoic acid (CID 76930490) is 2-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]butanoic acid.
What is the SMILES notation for 2-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]butanoic acid?
The canonical SMILES for 2-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]butanoic acid is CCC(C(=O)O)N(C)C(=O)C=Cc1ccccc1Cl.
What is the InChIKey of 2-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]butanoic acid?
The InChIKey is JTSXYJNSNLZKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-3-12(14(18)19)16(2)13(17)9-8-10-6-4-5-7-11(10)15/h4-9,12H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]butanoic acid?
2-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]butanoic acid has a molecular weight of 281.74 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]butanoic acid is sourced from PubChem (CID 76930490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).