(2S)-2-amino-4-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid

C13H14ClFN2O3 — CID 118636425

IUPAC(2S)-2-amino-4-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid
SMILESN[C@@H](CCNC(=O)/C=C/c1cccc(Cl)c1F)C(=O)O
InChIInChI=1S/C13H14ClFN2O3/c14-9-3-1-2-8(12(9)15)4-5-11(18)17-7-6-10(16)13(19)20/h1-5,10H,6-7,16H2,(H,17,18)(H,19,20)/b5-4+/t10-/m0/s1
InChIKeyCLCUDRARNSGYPS-YEZKRMTDSA-N
MW300.72 g/mol
LogP1.41
Rot. Bonds6

About (2S)-2-amino-4-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid

(2S)-2-amino-4-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid (PubChem CID 118636425) has the molecular formula C13H14ClFN2O3 and a molecular weight of 300.72 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid
PubChem CID118636425
Molecular FormulaC13H14ClFN2O3
Molecular Weight300.72 g/mol
Exact Mass300.07
IUPAC Name(2S)-2-amino-4-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid
SMILESN[C@@H](CCNC(=O)/C=C/c1cccc(Cl)c1F)C(=O)O
InChIInChI=1S/C13H14ClFN2O3/c14-9-3-1-2-8(12(9)15)4-5-11(18)17-7-6-10(16)13(19)20/h1-5,10H,6-7,16H2,(H,17,18)(H,19,20)/b5-4+/t10-/m0/s1
InChIKeyCLCUDRARNSGYPS-YEZKRMTDSA-N
XLogP1.41
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-4-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]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

4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid
CID 80538396
3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2905028
(2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107834916
3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037719
tert-butyl (2S)-3-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118636415
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 6166283
(E)-3-(2,3-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 127030404
(E)-3-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]prop-2-enamide
CID 86266725
3-(2-chlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 3702491
(E)-3-(2,3-dichlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 127031291
(E)-3-(2-chlorophenyl)-N-(3-hydroxy-3-thiophen-3-ylpropyl)prop-2-enamide
CID 86264104
(E)-3-(2-chlorophenyl)-N-[3-(furan-3-yl)-3-hydroxypropyl]prop-2-enamide
CID 71804425

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid (CID 118636425) is (2S)-2-amino-4-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid is N[C@@H](CCNC(=O)/C=C/c1cccc(Cl)c1F)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is CLCUDRARNSGYPS-YEZKRMTDSA-N. The full InChI is InChI=1S/C13H14ClFN2O3/c14-9-3-1-2-8(12(9)15)4-5-11(18)17-7-6-10(16)13(19)20/h1-5,10H,6-7,16H2,(H,17,18)(H,19,20)/b5-4+/t10-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid?
(2S)-2-amino-4-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 300.72 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 118636425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).