4-[(2-amino-2-oxoethyl)-methylamino]-3-methylbut-2-enoic acid

C8H14N2O3 — CID 77006189

IUPAC4-[(2-amino-2-oxoethyl)-methylamino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN(C)CC(N)=O
InChIInChI=1S/C8H14N2O3/c1-6(3-8(12)13)4-10(2)5-7(9)11/h3H,4-5H2,1-2H3,(H2,9,11)(H,12,13)
InChIKeyBWQZYKYYHMYAQT-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.57
Rot. Bonds5

About 4-[(2-amino-2-oxoethyl)-methylamino]-3-methylbut-2-enoic acid

4-[(2-amino-2-oxoethyl)-methylamino]-3-methylbut-2-enoic acid (PubChem CID 77006189) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is 4-[(2-amino-2-oxoethyl)-methylamino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(2-amino-2-oxoethyl)-methylamino]-3-methylbut-2-enoic acid
PubChem CID77006189
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name4-[(2-amino-2-oxoethyl)-methylamino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN(C)CC(N)=O
InChIInChI=1S/C8H14N2O3/c1-6(3-8(12)13)4-10(2)5-7(9)11/h3H,4-5H2,1-2H3,(H2,9,11)(H,12,13)
InChIKeyBWQZYKYYHMYAQT-UHFFFAOYSA-N
XLogP-0.57
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2-amino-2-oxoethyl)-methylamino]-3-methylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-oxoethyl)-methylamino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[(2-amino-2-oxoethyl)-methylamino]-3-methylbut-2-enoic acid (CID 77006189) is 4-[(2-amino-2-oxoethyl)-methylamino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(2-amino-2-oxoethyl)-methylamino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[(2-amino-2-oxoethyl)-methylamino]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CN(C)CC(N)=O.
What is the InChIKey of 4-[(2-amino-2-oxoethyl)-methylamino]-3-methylbut-2-enoic acid?
The InChIKey is BWQZYKYYHMYAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-6(3-8(12)13)4-10(2)5-7(9)11/h3H,4-5H2,1-2H3,(H2,9,11)(H,12,13).
What are the key properties of 4-[(2-amino-2-oxoethyl)-methylamino]-3-methylbut-2-enoic acid?
4-[(2-amino-2-oxoethyl)-methylamino]-3-methylbut-2-enoic acid has a molecular weight of 186.21 g/mol, XLogP of -0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-oxoethyl)-methylamino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 77006189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).