2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride

C6H12ClN3O3 — CID 517335

IUPAC2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride
SMILESCl.NC(Cc1cnc[nH]1)C(=O)O.O
InChIInChI=1S/C6H9N3O2.ClH.H2O/c7-5(6(10)11)1-4-2-8-3-9-4;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H;1H2
InChIKeyCMXXUDSWGMGYLZ-UHFFFAOYSA-N
MW209.63 g/mol
LogP-1.04
Rot. Bonds3

About 2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride

2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride (PubChem CID 517335) has the molecular formula C6H12ClN3O3 and a molecular weight of 209.63 g/mol. Its IUPAC name is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride.

Molecular Properties

Compound Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride
PubChem CID517335
Molecular FormulaC6H12ClN3O3
Molecular Weight209.63 g/mol
Exact Mass209.06
IUPAC Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride
SMILESCl.NC(Cc1cnc[nH]1)C(=O)O.O
InChIInChI=1S/C6H9N3O2.ClH.H2O/c7-5(6(10)11)1-4-2-8-3-9-4;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H;1H2
InChIKeyCMXXUDSWGMGYLZ-UHFFFAOYSA-N
XLogP-1.04
TPSA123.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate
CID 67532812
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride;hydrate
CID 74764184
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;formaldehyde
CID 67449717
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;hydrochloride
CID 174889711
(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
CID 66733727

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride?
The IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride (CID 517335) is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride.
What is the SMILES notation for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride?
The canonical SMILES for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride is Cl.NC(Cc1cnc[nH]1)C(=O)O.O.
What is the InChIKey of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride?
The InChIKey is CMXXUDSWGMGYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2.ClH.H2O/c7-5(6(10)11)1-4-2-8-3-9-4;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H;1H2.
What are the key properties of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride?
2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride has a molecular weight of 209.63 g/mol, XLogP of -1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride is sourced from PubChem (CID 517335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).