methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate;hydrochloride

C8H14ClN3O2 — CID 131698297

IUPACmethyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1cncn1C.Cl
InChIInChI=1S/C8H13N3O2.ClH/c1-11-5-10-4-6(11)3-7(9)8(12)13-2;/h4-5,7H,3,9H2,1-2H3;1H/t7-;/m0./s1
InChIKeyWWGCKPBKDOYTAL-FJXQXJEOSA-N
MW219.67 g/mol
LogP-0.12
Rot. Bonds3

About methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate;hydrochloride

methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate;hydrochloride (PubChem CID 131698297) has the molecular formula C8H14ClN3O2 and a molecular weight of 219.67 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate;hydrochloride
PubChem CID131698297
Molecular FormulaC8H14ClN3O2
Molecular Weight219.67 g/mol
Exact Mass219.08
IUPAC Namemethyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1cncn1C.Cl
InChIInChI=1S/C8H13N3O2.ClH/c1-11-5-10-4-6(11)3-7(9)8(12)13-2;/h4-5,7H,3,9H2,1-2H3;1H/t7-;/m0./s1
InChIKeyWWGCKPBKDOYTAL-FJXQXJEOSA-N
XLogP-0.12
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate;hydrochloride (CID 131698297) is methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate;hydrochloride is COC(=O)[C@@H](N)Cc1cncn1C.Cl.
What is the InChIKey of methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate;hydrochloride?
The InChIKey is WWGCKPBKDOYTAL-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H13N3O2.ClH/c1-11-5-10-4-6(11)3-7(9)8(12)13-2;/h4-5,7H,3,9H2,1-2H3;1H/t7-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate;hydrochloride?
methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate;hydrochloride has a molecular weight of 219.67 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoate;hydrochloride is sourced from PubChem (CID 131698297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).