(2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid

C7H12N4O2 — CID 90775486

IUPAC(2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1cn(N)cn1)C(=O)O
InChIInChI=1S/C7H12N4O2/c1-9-6(7(12)13)2-5-3-11(8)4-10-5/h3-4,6,9H,2,8H2,1H3,(H,12,13)/t6-/m0/s1
InChIKeyORUSROOSJGVNJF-LURJTMIESA-N
MW184.20 g/mol
LogP-1.19
Rot. Bonds4

About (2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid

(2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid (PubChem CID 90775486) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is (2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid
PubChem CID90775486
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name(2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1cn(N)cn1)C(=O)O
InChIInChI=1S/C7H12N4O2/c1-9-6(7(12)13)2-5-3-11(8)4-10-5/h3-4,6,9H,2,8H2,1H3,(H,12,13)/t6-/m0/s1
InChIKeyORUSROOSJGVNJF-LURJTMIESA-N
XLogP-1.19
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic 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 (2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid?
The IUPAC name of (2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid (CID 90775486) is (2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid is CN[C@@H](Cc1cn(N)cn1)C(=O)O.
What is the InChIKey of (2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid?
The InChIKey is ORUSROOSJGVNJF-LURJTMIESA-N. The full InChI is InChI=1S/C7H12N4O2/c1-9-6(7(12)13)2-5-3-11(8)4-10-5/h3-4,6,9H,2,8H2,1H3,(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid?
(2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid has a molecular weight of 184.20 g/mol, XLogP of -1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid is sourced from PubChem (CID 90775486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).