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

C9H14N2O4 — CID 134258022

IUPAC3-(methylamino)-2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid
SMILESCNCC(C(=O)O)N(C)C(=O)/C=C\C=O
InChIInChI=1S/C9H14N2O4/c1-10-6-7(9(14)15)11(2)8(13)4-3-5-12/h3-5,7,10H,6H2,1-2H3,(H,14,15)/b4-3-
InChIKeyPHQZCGAZMHNZRJ-ARJAWSKDSA-N
MW214.22 g/mol
LogP-1.13
Rot. Bonds6

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

3-(methylamino)-2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid (PubChem CID 134258022) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-(methylamino)-2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(methylamino)-2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid
PubChem CID134258022
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name3-(methylamino)-2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid
SMILESCNCC(C(=O)O)N(C)C(=O)/C=C\C=O
InChIInChI=1S/C9H14N2O4/c1-10-6-7(9(14)15)11(2)8(13)4-3-5-12/h3-5,7,10H,6H2,1-2H3,(H,14,15)/b4-3-
InChIKeyPHQZCGAZMHNZRJ-ARJAWSKDSA-N
XLogP-1.13
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(methylamino)-2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-(methylamino)-2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid (CID 134258022) is 3-(methylamino)-2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-(methylamino)-2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-(methylamino)-2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid is CNCC(C(=O)O)N(C)C(=O)/C=C\C=O.
What is the InChIKey of 3-(methylamino)-2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid?
The InChIKey is PHQZCGAZMHNZRJ-ARJAWSKDSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-10-6-7(9(14)15)11(2)8(13)4-3-5-12/h3-5,7,10H,6H2,1-2H3,(H,14,15)/b4-3-.
What are the key properties of 3-(methylamino)-2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid?
3-(methylamino)-2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid has a molecular weight of 214.22 g/mol, XLogP of -1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 134258022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).