(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid

C15H18ClNO3 — CID 78975676

IUPAC(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)C=Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C15H18ClNO3/c1-10(2)8-13(15(19)20)17-14(18)7-6-11-4-3-5-12(16)9-11/h3-7,9-10,13H,8H2,1-2H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyCJAAJYKOLDKZSQ-CYBMUJFWSA-N
MW295.77 g/mol
LogP2.97
Rot. Bonds6

About (2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid

(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid (PubChem CID 78975676) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is (2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
PubChem CID78975676
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)C=Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C15H18ClNO3/c1-10(2)8-13(15(19)20)17-14(18)7-6-11-4-3-5-12(16)9-11/h3-7,9-10,13H,8H2,1-2H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyCJAAJYKOLDKZSQ-CYBMUJFWSA-N
XLogP2.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic 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

(2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975626
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43091753
(2R)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975801
(2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107821371
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 79011048
N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide
CID 4106127
2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43170142
(E)-3-(3-chlorophenyl)-N-(2-hydroxy-4-methylpentyl)prop-2-enamide
CID 103771519
(E)-3-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 6241128
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,4-dimethylpentanamide
CID 115342997
(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733045
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid (CID 78975676) is (2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)C=Cc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid?
The InChIKey is CJAAJYKOLDKZSQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-10(2)8-13(15(19)20)17-14(18)7-6-11-4-3-5-12(16)9-11/h3-7,9-10,13H,8H2,1-2H3,(H,17,18)(H,19,20)/t13-/m1/s1.
What are the key properties of (2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid?
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid has a molecular weight of 295.77 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 78975676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).