(2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid

C14H13N3O4 — CID 107820961

IUPAC(2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
SMILESN#Cc1cccc(/C=C/C(=O)N[C@H](CC(N)=O)C(=O)O)c1
InChIInChI=1S/C14H13N3O4/c15-8-10-3-1-2-9(6-10)4-5-13(19)17-11(14(20)21)7-12(16)18/h1-6,11H,7H2,(H2,16,18)(H,17,19)(H,20,21)/b5-4+/t11-/m1/s1
InChIKeyLXTJANNAJDGFMM-SGUJLRQBSA-N
MW287.28 g/mol
LogP0.02
Rot. Bonds6

About (2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid

(2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid (PubChem CID 107820961) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is (2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
PubChem CID107820961
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name(2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
SMILESN#Cc1cccc(/C=C/C(=O)N[C@H](CC(N)=O)C(=O)O)c1
InChIInChI=1S/C14H13N3O4/c15-8-10-3-1-2-9(6-10)4-5-13(19)17-11(14(20)21)7-12(16)18/h1-6,11H,7H2,(H2,16,18)(H,17,19)(H,20,21)/b5-4+/t11-/m1/s1
InChIKeyLXTJANNAJDGFMM-SGUJLRQBSA-N
XLogP0.02
TPSA133.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic 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-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562763
4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 74314131
(2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107821371
2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid
CID 43469811
(3S)-3-[[(Z)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-cyclohexylpropanamide
CID 97359594
4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81063460
(2S)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 67130625
(E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981033
4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62315154
(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733045
2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic acid
CID 174909051
(E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide
CID 96539648

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid (CID 107820961) is (2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid is N#Cc1cccc(/C=C/C(=O)N[C@H](CC(N)=O)C(=O)O)c1.
What is the InChIKey of (2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid?
The InChIKey is LXTJANNAJDGFMM-SGUJLRQBSA-N. The full InChI is InChI=1S/C14H13N3O4/c15-8-10-3-1-2-9(6-10)4-5-13(19)17-11(14(20)21)7-12(16)18/h1-6,11H,7H2,(H2,16,18)(H,17,19)(H,20,21)/b5-4+/t11-/m1/s1.
What are the key properties of (2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid has a molecular weight of 287.28 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 107820961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).