3-[[(Z)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid

C7H10N2O4 — CID 141065530

IUPAC3-[[(Z)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid
SMILESNC(=O)/C=C\C(=O)NCCC(=O)O
InChIInChI=1S/C7H10N2O4/c8-5(10)1-2-6(11)9-4-3-7(12)13/h1-2H,3-4H2,(H2,8,10)(H,9,11)(H,12,13)/b2-1-
InChIKeyDCQFXANSEFGKHS-UPHRSURJSA-N
MW186.17 g/mol
LogP-1.38
Rot. Bonds5

About 3-[[(Z)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid

3-[[(Z)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid (PubChem CID 141065530) has the molecular formula C7H10N2O4 and a molecular weight of 186.17 g/mol. Its IUPAC name is 3-[[(Z)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid
PubChem CID141065530
Molecular FormulaC7H10N2O4
Molecular Weight186.17 g/mol
Exact Mass186.06
IUPAC Name3-[[(Z)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid
SMILESNC(=O)/C=C\C(=O)NCCC(=O)O
InChIInChI=1S/C7H10N2O4/c8-5(10)1-2-6(11)9-4-3-7(12)13/h1-2H,3-4H2,(H2,8,10)(H,9,11)(H,12,13)/b2-1-
InChIKeyDCQFXANSEFGKHS-UPHRSURJSA-N
XLogP-1.38
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 5-1.38
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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Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid (CID 141065530) is 3-[[(Z)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid is NC(=O)/C=C\C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(Z)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid?
The InChIKey is DCQFXANSEFGKHS-UPHRSURJSA-N. The full InChI is InChI=1S/C7H10N2O4/c8-5(10)1-2-6(11)9-4-3-7(12)13/h1-2H,3-4H2,(H2,8,10)(H,9,11)(H,12,13)/b2-1-.
What are the key properties of 3-[[(Z)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid?
3-[[(Z)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid has a molecular weight of 186.17 g/mol, XLogP of -1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 141065530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).