(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride;hydrate

C6H12ClN3O3 — CID 74764184

IUPAC(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride;hydrate
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)O.O.[Cl-].[H+]
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/t5-;;/m0../s1
InChIKeyCMXXUDSWGMGYLZ-XRIGFGBMSA-N
MW209.63 g/mol
LogP-4.34
Rot. Bonds3

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

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride;hydrate (PubChem CID 74764184) has the molecular formula C6H12ClN3O3 and a molecular weight of 209.63 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride;hydrate.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride;hydrate
PubChem CID74764184
Molecular FormulaC6H12ClN3O3
Molecular Weight209.63 g/mol
Exact Mass209.06
IUPAC Name(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride;hydrate
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)O.O.[Cl-].[H+]
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/t5-;;/m0../s1
InChIKeyCMXXUDSWGMGYLZ-XRIGFGBMSA-N
XLogP-4.34
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 ≤ 5-4.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride;hydrate?
The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride;hydrate (CID 74764184) is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride;hydrate.
What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride;hydrate?
The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride;hydrate is N[C@@H](Cc1cnc[nH]1)C(=O)O.O.[Cl-].[H+].
What is the InChIKey of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride;hydrate?
The InChIKey is CMXXUDSWGMGYLZ-XRIGFGBMSA-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/t5-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride;hydrate?
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride;hydrate has a molecular weight of 209.63 g/mol, XLogP of -4.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride;hydrate is sourced from PubChem (CID 74764184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).