(Z)-4-amino-2-carbamoyl-4-oxobut-2-enoic acid

C5H6N2O4 — CID 22748582

IUPAC(Z)-4-amino-2-carbamoyl-4-oxobut-2-enoic acid
SMILESNC(=O)/C=C(/C(N)=O)C(=O)O
InChIInChI=1S/C5H6N2O4/c6-3(8)1-2(4(7)9)5(10)11/h1H,(H2,6,8)(H2,7,9)(H,10,11)/b2-1-
InChIKeyNHKRAJYFKYKNEL-UPHRSURJSA-N
MW158.11 g/mol
LogP-2.03
Rot. Bonds3

About (Z)-4-amino-2-carbamoyl-4-oxobut-2-enoic acid

(Z)-4-amino-2-carbamoyl-4-oxobut-2-enoic acid (PubChem CID 22748582) has the molecular formula C5H6N2O4 and a molecular weight of 158.11 g/mol. Its IUPAC name is (Z)-4-amino-2-carbamoyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-amino-2-carbamoyl-4-oxobut-2-enoic acid
PubChem CID22748582
Molecular FormulaC5H6N2O4
Molecular Weight158.11 g/mol
Exact Mass158.03
IUPAC Name(Z)-4-amino-2-carbamoyl-4-oxobut-2-enoic acid
SMILESNC(=O)/C=C(/C(N)=O)C(=O)O
InChIInChI=1S/C5H6N2O4/c6-3(8)1-2(4(7)9)5(10)11/h1H,(H2,6,8)(H2,7,9)(H,10,11)/b2-1-
InChIKeyNHKRAJYFKYKNEL-UPHRSURJSA-N
XLogP-2.03
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 5-2.03
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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Related Compounds

(Z)-2-hydroxybut-2-enediamide
CID 142800168
bis((Z)-3-amino-3-hydroxyprop-2-enamide);oxovanadium
CID 59391475
carbonic acid;oxamic acid
CID 87882042
lithium;hydride;oxamic acid
CID 173115003
(E)-3,4-diamino-4-oxobut-2-enoic acid
CID 59912426
(E)-3-amino-3-chloroprop-2-enamide
CID 88583190
(2Z,4Z)-4-amino-3-hydroxyhexa-2,4-dienamide
CID 135140646
(Z)-2-carbamoyl-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 170873745
(E)-4-amino-3-hydroxy-4-oxobut-2-enoic acid
CID 174851391
(Z)-2-[(E)-2-phenylethenyl]but-2-enediamide
CID 141243424
2-ethylidenepropanedioic acid
CID 15930801
4-amino-3-(aminomethyl)but-2-enamide
CID 88783257

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-2-carbamoyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-amino-2-carbamoyl-4-oxobut-2-enoic acid (CID 22748582) is (Z)-4-amino-2-carbamoyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-amino-2-carbamoyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-amino-2-carbamoyl-4-oxobut-2-enoic acid is NC(=O)/C=C(/C(N)=O)C(=O)O.
What is the InChIKey of (Z)-4-amino-2-carbamoyl-4-oxobut-2-enoic acid?
The InChIKey is NHKRAJYFKYKNEL-UPHRSURJSA-N. The full InChI is InChI=1S/C5H6N2O4/c6-3(8)1-2(4(7)9)5(10)11/h1H,(H2,6,8)(H2,7,9)(H,10,11)/b2-1-.
What are the key properties of (Z)-4-amino-2-carbamoyl-4-oxobut-2-enoic acid?
(Z)-4-amino-2-carbamoyl-4-oxobut-2-enoic acid has a molecular weight of 158.11 g/mol, XLogP of -2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-2-carbamoyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 22748582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).