4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid

C13H14N2O4 — CID 74314131

IUPAC4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
SMILESNC(=O)CC(NC(=O)C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H14N2O4/c14-11(16)8-10(13(18)19)15-12(17)7-6-9-4-2-1-3-5-9/h1-7,10H,8H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyGMAVFZXHZNDRKT-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.14
Rot. Bonds6

About 4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid

4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid (PubChem CID 74314131) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
PubChem CID74314131
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
SMILESNC(=O)CC(NC(=O)C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H14N2O4/c14-11(16)8-10(13(18)19)15-12(17)7-6-9-4-2-1-3-5-9/h1-7,10H,8H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyGMAVFZXHZNDRKT-UHFFFAOYSA-N
XLogP0.14
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.14
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-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 24691672
4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71325831
(2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107820961
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanediamide
CID 166919857
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
(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

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid?
The IUPAC name of 4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid (CID 74314131) is 4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid?
The canonical SMILES for 4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid is NC(=O)CC(NC(=O)C=Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid?
The InChIKey is GMAVFZXHZNDRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c14-11(16)8-10(13(18)19)15-12(17)7-6-9-4-2-1-3-5-9/h1-7,10H,8H2,(H2,14,16)(H,15,17)(H,18,19).
What are the key properties of 4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid?
4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid has a molecular weight of 262.27 g/mol, XLogP of 0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid is sourced from PubChem (CID 74314131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).