(2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid

C13H13Cl2NO4 — CID 107822045

IUPAC(2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C13H13Cl2NO4/c14-9-3-1-8(10(15)7-9)2-4-12(18)16-11(5-6-17)13(19)20/h1-4,7,11,17H,5-6H2,(H,16,18)(H,19,20)/b4-2+/t11-/m0/s1
InChIKeyAVXFRZXVWAZCFD-FWEMWIAWSA-N
MW318.16 g/mol
LogP1.96
Rot. Bonds6

About (2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid (PubChem CID 107822045) has the molecular formula C13H13Cl2NO4 and a molecular weight of 318.16 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
PubChem CID107822045
Molecular FormulaC13H13Cl2NO4
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Name(2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C13H13Cl2NO4/c14-9-3-1-8(10(15)7-9)2-4-12(18)16-11(5-6-17)13(19)20/h1-4,7,11,17H,5-6H2,(H,16,18)(H,19,20)/b4-2+/t11-/m0/s1
InChIKeyAVXFRZXVWAZCFD-FWEMWIAWSA-N
XLogP1.96
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 114005004
(2S)-4-amino-2-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-4-oxobutanoic acid
CID 78950377
2-cyclopropyl-2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
CID 76954378
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
CID 3322960
3-(2,4-dichlorophenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 2931488
(E)-3-(2,4-dichlorophenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163694
methyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanoate
CID 175513449
(2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 114004855
(E)-3-(2,4-dichlorophenyl)-N-(5-hydroxypentyl)prop-2-enamide
CID 107318451
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6113892
diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate
CID 33239901
(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822561

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid (CID 107822045) is (2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid is O=C(/C=C/c1ccc(Cl)cc1Cl)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid?
The InChIKey is AVXFRZXVWAZCFD-FWEMWIAWSA-N. The full InChI is InChI=1S/C13H13Cl2NO4/c14-9-3-1-8(10(15)7-9)2-4-12(18)16-11(5-6-17)13(19)20/h1-4,7,11,17H,5-6H2,(H,16,18)(H,19,20)/b4-2+/t11-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 318.16 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107822045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).