(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid;hydrochloride

C8H14ClN3O2 — CID 90679614

IUPAC(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid;hydrochloride
SMILESCC[C@](N)(Cc1cnc[nH]1)C(=O)O.Cl
InChIInChI=1S/C8H13N3O2.ClH/c1-2-8(9,7(12)13)3-6-4-10-5-11-6;/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13);1H/t8-;/m0./s1
InChIKeyFNSRXEYSTOOCED-QRPNPIFTSA-N
MW219.67 g/mol
LogP0.57
Rot. Bonds4

About (2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid;hydrochloride

(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid;hydrochloride (PubChem CID 90679614) has the molecular formula C8H14ClN3O2 and a molecular weight of 219.67 g/mol. Its IUPAC name is (2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid;hydrochloride
PubChem CID90679614
Molecular FormulaC8H14ClN3O2
Molecular Weight219.67 g/mol
Exact Mass219.08
IUPAC Name(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid;hydrochloride
SMILESCC[C@](N)(Cc1cnc[nH]1)C(=O)O.Cl
InChIInChI=1S/C8H13N3O2.ClH/c1-2-8(9,7(12)13)3-6-4-10-5-11-6;/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13);1H/t8-;/m0./s1
InChIKeyFNSRXEYSTOOCED-QRPNPIFTSA-N
XLogP0.57
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid;hydrochloride 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)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid;hydrochloride (CID 90679614) is (2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid;hydrochloride is CC[C@](N)(Cc1cnc[nH]1)C(=O)O.Cl.
What is the InChIKey of (2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid;hydrochloride?
The InChIKey is FNSRXEYSTOOCED-QRPNPIFTSA-N. The full InChI is InChI=1S/C8H13N3O2.ClH/c1-2-8(9,7(12)13)3-6-4-10-5-11-6;/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13);1H/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid;hydrochloride?
(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid;hydrochloride has a molecular weight of 219.67 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(1H-imidazol-5-ylmethyl)butanoic acid;hydrochloride is sourced from PubChem (CID 90679614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).