4-[amino-(2-phenylacetyl)amino]-4-oxobut-2-enoic acid

C12H12N2O4 — CID 154349282

IUPAC4-[amino-(2-phenylacetyl)amino]-4-oxobut-2-enoic acid
SMILESNN(C(=O)C=CC(=O)O)C(=O)Cc1ccccc1
InChIInChI=1S/C12H12N2O4/c13-14(10(15)6-7-12(17)18)11(16)8-9-4-2-1-3-5-9/h1-7H,8,13H2,(H,17,18)
InChIKeyFTHSKYORSVZOSJ-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.10
Rot. Bonds4

About 4-[amino-(2-phenylacetyl)amino]-4-oxobut-2-enoic acid

4-[amino-(2-phenylacetyl)amino]-4-oxobut-2-enoic acid (PubChem CID 154349282) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-[amino-(2-phenylacetyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[amino-(2-phenylacetyl)amino]-4-oxobut-2-enoic acid
PubChem CID154349282
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name4-[amino-(2-phenylacetyl)amino]-4-oxobut-2-enoic acid
SMILESNN(C(=O)C=CC(=O)O)C(=O)Cc1ccccc1
InChIInChI=1S/C12H12N2O4/c13-14(10(15)6-7-12(17)18)11(16)8-9-4-2-1-3-5-9/h1-7H,8,13H2,(H,17,18)
InChIKeyFTHSKYORSVZOSJ-UHFFFAOYSA-N
XLogP0.10
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(N-benzylanilino)-4-oxobut-2-enoic acid
CID 27407094
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
N,2-diphenyl-N-(2-phenylacetyl)acetamide
CID 23298384
4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 6735055
(E)-4-[benzyl(cyanomethyl)amino]-4-oxobut-2-enoic acid
CID 54916537
N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
CID 110724689
N-benzyl-N-hydroxy-2-phenylacetamide
CID 10933642
acetic acid;2-oxo-3-phenylpropanamide
CID 143555968
N-methyl-2-phenyl-N-[(4-phenylphenyl)methyl]acetamide
CID 55580695
aniline;but-2-enedioic acid
CID 160758978
lithium 2-phenylacetate
CID 19205773
4-[benzyl(naphthalen-2-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 68879443

Frequently Asked Questions

What is the IUPAC name of 4-[amino-(2-phenylacetyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[amino-(2-phenylacetyl)amino]-4-oxobut-2-enoic acid (CID 154349282) is 4-[amino-(2-phenylacetyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[amino-(2-phenylacetyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[amino-(2-phenylacetyl)amino]-4-oxobut-2-enoic acid is NN(C(=O)C=CC(=O)O)C(=O)Cc1ccccc1.
What is the InChIKey of 4-[amino-(2-phenylacetyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is FTHSKYORSVZOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c13-14(10(15)6-7-12(17)18)11(16)8-9-4-2-1-3-5-9/h1-7H,8,13H2,(H,17,18).
What are the key properties of 4-[amino-(2-phenylacetyl)amino]-4-oxobut-2-enoic acid?
4-[amino-(2-phenylacetyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-(2-phenylacetyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 154349282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).