2-[[1,1-diamino-3-(methylamino)-3-oxoprop-1-en-2-yl]amino]acetic acid

C6H12N4O3 — CID 90071495

IUPAC2-[[1,1-diamino-3-(methylamino)-3-oxoprop-1-en-2-yl]amino]acetic acid
SMILESCNC(=O)C(NCC(=O)O)=C(N)N
InChIInChI=1S/C6H12N4O3/c1-9-6(13)4(5(7)8)10-2-3(11)12/h10H,2,7-8H2,1H3,(H,9,13)(H,11,12)
InChIKeyYBQNAOLYAOKVCQ-UHFFFAOYSA-N
MW188.19 g/mol
LogP-2.51
Rot. Bonds4

About 2-[[1,1-diamino-3-(methylamino)-3-oxoprop-1-en-2-yl]amino]acetic acid

2-[[1,1-diamino-3-(methylamino)-3-oxoprop-1-en-2-yl]amino]acetic acid (PubChem CID 90071495) has the molecular formula C6H12N4O3 and a molecular weight of 188.19 g/mol. Its IUPAC name is 2-[[1,1-diamino-3-(methylamino)-3-oxoprop-1-en-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1,1-diamino-3-(methylamino)-3-oxoprop-1-en-2-yl]amino]acetic acid
PubChem CID90071495
Molecular FormulaC6H12N4O3
Molecular Weight188.19 g/mol
Exact Mass188.09
IUPAC Name2-[[1,1-diamino-3-(methylamino)-3-oxoprop-1-en-2-yl]amino]acetic acid
SMILESCNC(=O)C(NCC(=O)O)=C(N)N
InChIInChI=1S/C6H12N4O3/c1-9-6(13)4(5(7)8)10-2-3(11)12/h10H,2,7-8H2,1H3,(H,9,13)(H,11,12)
InChIKeyYBQNAOLYAOKVCQ-UHFFFAOYSA-N
XLogP-2.51
TPSA130.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 5-2.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[1,1-diamino-3-(methylamino)-3-oxoprop-1-en-2-yl]amino]acetic 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 2-[[1,1-diamino-3-(methylamino)-3-oxoprop-1-en-2-yl]amino]acetic acid?
The IUPAC name of 2-[[1,1-diamino-3-(methylamino)-3-oxoprop-1-en-2-yl]amino]acetic acid (CID 90071495) is 2-[[1,1-diamino-3-(methylamino)-3-oxoprop-1-en-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1,1-diamino-3-(methylamino)-3-oxoprop-1-en-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[1,1-diamino-3-(methylamino)-3-oxoprop-1-en-2-yl]amino]acetic acid is CNC(=O)C(NCC(=O)O)=C(N)N.
What is the InChIKey of 2-[[1,1-diamino-3-(methylamino)-3-oxoprop-1-en-2-yl]amino]acetic acid?
The InChIKey is YBQNAOLYAOKVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O3/c1-9-6(13)4(5(7)8)10-2-3(11)12/h10H,2,7-8H2,1H3,(H,9,13)(H,11,12).
What are the key properties of 2-[[1,1-diamino-3-(methylamino)-3-oxoprop-1-en-2-yl]amino]acetic acid?
2-[[1,1-diamino-3-(methylamino)-3-oxoprop-1-en-2-yl]amino]acetic acid has a molecular weight of 188.19 g/mol, XLogP of -2.51, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,1-diamino-3-(methylamino)-3-oxoprop-1-en-2-yl]amino]acetic acid is sourced from PubChem (CID 90071495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).