(2S)-4-amino-2-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-4-oxobutanoic acid

C13H12Cl2N2O4 — CID 78950377

IUPAC(2S)-4-amino-2-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)C=Cc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C13H12Cl2N2O4/c14-8-2-3-9(15)7(5-8)1-4-12(19)17-10(13(20)21)6-11(16)18/h1-5,10H,6H2,(H2,16,18)(H,17,19)(H,20,21)/t10-/m0/s1
InChIKeyNRJGBSGSUGHCNE-JTQLQIEISA-N
MW331.16 g/mol
LogP1.45
Rot. Bonds6

About (2S)-4-amino-2-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-4-oxobutanoic acid

(2S)-4-amino-2-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-4-oxobutanoic acid (PubChem CID 78950377) has the molecular formula C13H12Cl2N2O4 and a molecular weight of 331.16 g/mol. Its IUPAC name is (2S)-4-amino-2-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-4-oxobutanoic acid
PubChem CID78950377
Molecular FormulaC13H12Cl2N2O4
Molecular Weight331.16 g/mol
Exact Mass330.02
IUPAC Name(2S)-4-amino-2-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)C=Cc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C13H12Cl2N2O4/c14-8-2-3-9(15)7(5-8)1-4-12(19)17-10(13(20)21)6-11(16)18/h1-5,10H,6H2,(H2,16,18)(H,17,19)(H,20,21)/t10-/m0/s1
InChIKeyNRJGBSGSUGHCNE-JTQLQIEISA-N
XLogP1.45
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 51.45
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)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107821371
4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 43240229
(2S)-4-amino-2-[(2,5-dichlorobenzoyl)amino]-4-oxobutanoic acid
CID 29282640
(2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822045
4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 74314131
(2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid
CID 61142148
(E)-3-(2,5-dichlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981592
(2R)-N-(1-amino-5-chloro-1,4-dioxopentan-3-yl)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanamide
CID 175450916
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 24691672
(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
(E)-3-(2,5-dichlorophenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107845891

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-4-oxobutanoic acid (CID 78950377) is (2S)-4-amino-2-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)C=Cc1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-4-oxobutanoic acid?
The InChIKey is NRJGBSGSUGHCNE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12Cl2N2O4/c14-8-2-3-9(15)7(5-8)1-4-12(19)17-10(13(20)21)6-11(16)18/h1-5,10H,6H2,(H2,16,18)(H,17,19)(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-4-amino-2-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-4-oxobutanoic acid has a molecular weight of 331.16 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 78950377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).