(2R)-2-amino-2-[(2-methylphenyl)methyl]but-3-enoic acid;hydrochloride

C12H16ClNO2 — CID 22821412

IUPAC(2R)-2-amino-2-[(2-methylphenyl)methyl]but-3-enoic acid;hydrochloride
SMILESC=C[C@](N)(Cc1ccccc1C)C(=O)O.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-3-12(13,11(14)15)8-10-7-5-4-6-9(10)2;/h3-7H,1,8,13H2,2H3,(H,14,15);1H/t12-;/m0./s1
InChIKeyIBJFMWZOOPYNNT-YDALLXLXSA-N
MW241.72 g/mol
LogP1.93
Rot. Bonds4

About (2R)-2-amino-2-[(2-methylphenyl)methyl]but-3-enoic acid;hydrochloride

(2R)-2-amino-2-[(2-methylphenyl)methyl]but-3-enoic acid;hydrochloride (PubChem CID 22821412) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is (2R)-2-amino-2-[(2-methylphenyl)methyl]but-3-enoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-2-[(2-methylphenyl)methyl]but-3-enoic acid;hydrochloride
PubChem CID22821412
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name(2R)-2-amino-2-[(2-methylphenyl)methyl]but-3-enoic acid;hydrochloride
SMILESC=C[C@](N)(Cc1ccccc1C)C(=O)O.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-3-12(13,11(14)15)8-10-7-5-4-6-9(10)2;/h3-7H,1,8,13H2,2H3,(H,14,15);1H/t12-;/m0./s1
InChIKeyIBJFMWZOOPYNNT-YDALLXLXSA-N
XLogP1.93
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-2-amino-2-[(2-methylphenyl)methyl]but-3-enoic 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

Related Compounds

2-amino-2-benzylbut-3-enoic acid
CID 10976314
2-methyl-2-[(2-methylphenyl)methyl]butanoic acid
CID 62740104
2-amino-2-(hydroxymethyl)-5-(2-methylphenyl)pentanoic acid
CID 143046160
2-(aminomethyl)-3-(2-methylphenyl)-2-phenylpropanoic acid
CID 106489346
2-(aminomethyl)-2,3-bis(2-methylphenyl)propanoic acid
CID 106509102
2-(2-methylphenyl)acetic acid
CID 67440217
1-(2,2-dimethylpropyl)-2-methylbenzene
CID 21464495
2-methyl-2-[(2-methylphenyl)methyl]pentanoic acid
CID 62738371
3-amino-3-methyl-1-(2-methylphenyl)butan-2-one
CID 116560190
1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methylbenzene
CID 102642000
2-hydroxy-4-methyl-2-[(2-methylphenyl)methyl]pentanoic acid
CID 175280398
2,2-difluoro-3-(2-methylphenyl)-1-phenylpropan-1-one
CID 132547565

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[(2-methylphenyl)methyl]but-3-enoic acid;hydrochloride?
The IUPAC name of (2R)-2-amino-2-[(2-methylphenyl)methyl]but-3-enoic acid;hydrochloride (CID 22821412) is (2R)-2-amino-2-[(2-methylphenyl)methyl]but-3-enoic acid;hydrochloride.
What is the SMILES notation for (2R)-2-amino-2-[(2-methylphenyl)methyl]but-3-enoic acid;hydrochloride?
The canonical SMILES for (2R)-2-amino-2-[(2-methylphenyl)methyl]but-3-enoic acid;hydrochloride is C=C[C@](N)(Cc1ccccc1C)C(=O)O.Cl.
What is the InChIKey of (2R)-2-amino-2-[(2-methylphenyl)methyl]but-3-enoic acid;hydrochloride?
The InChIKey is IBJFMWZOOPYNNT-YDALLXLXSA-N. The full InChI is InChI=1S/C12H15NO2.ClH/c1-3-12(13,11(14)15)8-10-7-5-4-6-9(10)2;/h3-7H,1,8,13H2,2H3,(H,14,15);1H/t12-;/m0./s1.
What are the key properties of (2R)-2-amino-2-[(2-methylphenyl)methyl]but-3-enoic acid;hydrochloride?
(2R)-2-amino-2-[(2-methylphenyl)methyl]but-3-enoic acid;hydrochloride has a molecular weight of 241.72 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[(2-methylphenyl)methyl]but-3-enoic acid;hydrochloride is sourced from PubChem (CID 22821412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).