(2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid

C15H17ClFNO3 — CID 61172411

IUPAC(2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)C=Cc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H17ClFNO3/c1-3-9(2)14(15(20)21)18-13(19)7-5-10-4-6-12(17)11(16)8-10/h4-9,14H,3H2,1-2H3,(H,18,19)(H,20,21)/t9?,14-/m0/s1
InChIKeyUJMAYQOEQHTABE-RJSPSEDBSA-N
MW313.76 g/mol
LogP3.11
Rot. Bonds6

About (2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid

(2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid (PubChem CID 61172411) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is (2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid
PubChem CID61172411
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name(2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)C=Cc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H17ClFNO3/c1-3-9(2)14(15(20)21)18-13(19)7-5-10-4-6-12(17)11(16)8-10/h4-9,14H,3H2,1-2H3,(H,18,19)(H,20,21)/t9?,14-/m0/s1
InChIKeyUJMAYQOEQHTABE-RJSPSEDBSA-N
XLogP3.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-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-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975801
(E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93041563
3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid
CID 74556730
2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944120
5-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
CID 104681799
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 896104
[(2R)-2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937784
2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 43354096
(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 97304937
(2S)-2-[3-(2,4-dimethylphenyl)prop-2-enoylamino]-3-methylpentanoic acid
CID 61172040
1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9478002
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 79011048

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid (CID 61172411) is (2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)C=Cc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid?
The InChIKey is UJMAYQOEQHTABE-RJSPSEDBSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-3-9(2)14(15(20)21)18-13(19)7-5-10-4-6-12(17)11(16)8-10/h4-9,14H,3H2,1-2H3,(H,18,19)(H,20,21)/t9?,14-/m0/s1.
What are the key properties of (2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid?
(2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid has a molecular weight of 313.76 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 61172411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).