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

C8H11NO4 — CID 137446034

IUPAC3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)/C=C\C=O
InChIInChI=1S/C8H11NO4/c1-9(5-4-8(12)13)7(11)3-2-6-10/h2-3,6H,4-5H2,1H3,(H,12,13)/b3-2-
InChIKeyXWTJJETVMYGBDV-IHWYPQMZSA-N
MW185.18 g/mol
LogP-0.33
Rot. Bonds5

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

3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid (PubChem CID 137446034) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid
PubChem CID137446034
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)/C=C\C=O
InChIInChI=1S/C8H11NO4/c1-9(5-4-8(12)13)7(11)3-2-6-10/h2-3,6H,4-5H2,1H3,(H,12,13)/b3-2-
InChIKeyXWTJJETVMYGBDV-IHWYPQMZSA-N
XLogP-0.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid (CID 137446034) is 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)/C=C\C=O.
What is the InChIKey of 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid?
The InChIKey is XWTJJETVMYGBDV-IHWYPQMZSA-N. The full InChI is InChI=1S/C8H11NO4/c1-9(5-4-8(12)13)7(11)3-2-6-10/h2-3,6H,4-5H2,1H3,(H,12,13)/b3-2-.
What are the key properties of 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid?
3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid has a molecular weight of 185.18 g/mol, XLogP of -0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 137446034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).