(Z)-4-amino-4-oxo-2-(phenylcarbamoyl)but-2-enoic acid

C11H10N2O4 — CID 70497279

IUPAC(Z)-4-amino-4-oxo-2-(phenylcarbamoyl)but-2-enoic acid
SMILESNC(=O)/C=C(\C(=O)O)C(=O)Nc1ccccc1
InChIInChI=1S/C11H10N2O4/c12-9(14)6-8(11(16)17)10(15)13-7-4-2-1-3-5-7/h1-6H,(H2,12,14)(H,13,15)(H,16,17)/b8-6-
InChIKeyFSKSTFZOEVWWQL-VURMDHGXSA-N
MW234.21 g/mol
LogP0.12
Rot. Bonds4

About (Z)-4-amino-4-oxo-2-(phenylcarbamoyl)but-2-enoic acid

(Z)-4-amino-4-oxo-2-(phenylcarbamoyl)but-2-enoic acid (PubChem CID 70497279) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is (Z)-4-amino-4-oxo-2-(phenylcarbamoyl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-amino-4-oxo-2-(phenylcarbamoyl)but-2-enoic acid
PubChem CID70497279
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name(Z)-4-amino-4-oxo-2-(phenylcarbamoyl)but-2-enoic acid
SMILESNC(=O)/C=C(\C(=O)O)C(=O)Nc1ccccc1
InChIInChI=1S/C11H10N2O4/c12-9(14)6-8(11(16)17)10(15)13-7-4-2-1-3-5-7/h1-6H,(H2,12,14)(H,13,15)(H,16,17)/b8-6-
InChIKeyFSKSTFZOEVWWQL-VURMDHGXSA-N
XLogP0.12
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-4-oxo-2-(phenylcarbamoyl)but-2-enoic acid?
The IUPAC name of (Z)-4-amino-4-oxo-2-(phenylcarbamoyl)but-2-enoic acid (CID 70497279) is (Z)-4-amino-4-oxo-2-(phenylcarbamoyl)but-2-enoic acid.
What is the SMILES notation for (Z)-4-amino-4-oxo-2-(phenylcarbamoyl)but-2-enoic acid?
The canonical SMILES for (Z)-4-amino-4-oxo-2-(phenylcarbamoyl)but-2-enoic acid is NC(=O)/C=C(\C(=O)O)C(=O)Nc1ccccc1.
What is the InChIKey of (Z)-4-amino-4-oxo-2-(phenylcarbamoyl)but-2-enoic acid?
The InChIKey is FSKSTFZOEVWWQL-VURMDHGXSA-N. The full InChI is InChI=1S/C11H10N2O4/c12-9(14)6-8(11(16)17)10(15)13-7-4-2-1-3-5-7/h1-6H,(H2,12,14)(H,13,15)(H,16,17)/b8-6-.
What are the key properties of (Z)-4-amino-4-oxo-2-(phenylcarbamoyl)but-2-enoic acid?
(Z)-4-amino-4-oxo-2-(phenylcarbamoyl)but-2-enoic acid has a molecular weight of 234.21 g/mol, XLogP of 0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-4-oxo-2-(phenylcarbamoyl)but-2-enoic acid is sourced from PubChem (CID 70497279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).