(2S)-2-amino-2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid;hydrochloride

C11H14ClN3O3 — CID 70619117

IUPAC(2S)-2-amino-2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid;hydrochloride
SMILESC[C@](N)(Cc1ccc2[nH]c(=O)[nH]c2c1)C(=O)O.Cl
InChIInChI=1S/C11H13N3O3.ClH/c1-11(12,9(15)16)5-6-2-3-7-8(4-6)14-10(17)13-7;/h2-4H,5,12H2,1H3,(H,15,16)(H2,13,14,17);1H/t11-;/m0./s1
InChIKeyYQSQEMZZSWUGKD-MERQFXBCSA-N
MW271.70 g/mol
LogP0.62
Rot. Bonds3

About (2S)-2-amino-2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid;hydrochloride

(2S)-2-amino-2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid;hydrochloride (PubChem CID 70619117) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is (2S)-2-amino-2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid;hydrochloride
PubChem CID70619117
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name(2S)-2-amino-2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid;hydrochloride
SMILESC[C@](N)(Cc1ccc2[nH]c(=O)[nH]c2c1)C(=O)O.Cl
InChIInChI=1S/C11H13N3O3.ClH/c1-11(12,9(15)16)5-6-2-3-7-8(4-6)14-10(17)13-7;/h2-4H,5,12H2,1H3,(H,15,16)(H2,13,14,17);1H/t11-;/m0./s1
InChIKeyYQSQEMZZSWUGKD-MERQFXBCSA-N
XLogP0.62
TPSA111.97 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid;hydrochloride (CID 70619117) is (2S)-2-amino-2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid;hydrochloride is C[C@](N)(Cc1ccc2[nH]c(=O)[nH]c2c1)C(=O)O.Cl.
What is the InChIKey of (2S)-2-amino-2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid;hydrochloride?
The InChIKey is YQSQEMZZSWUGKD-MERQFXBCSA-N. The full InChI is InChI=1S/C11H13N3O3.ClH/c1-11(12,9(15)16)5-6-2-3-7-8(4-6)14-10(17)13-7;/h2-4H,5,12H2,1H3,(H,15,16)(H2,13,14,17);1H/t11-;/m0./s1.
What are the key properties of (2S)-2-amino-2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid;hydrochloride?
(2S)-2-amino-2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid;hydrochloride has a molecular weight of 271.70 g/mol, XLogP of 0.62, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 70619117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).