(2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride

C10H13Cl2NO2 — CID 155822679

IUPAC(2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride
SMILESCc1ccc(C[C@H](N)C(=O)O)c(Cl)c1.Cl
InChIInChI=1S/C10H12ClNO2.ClH/c1-6-2-3-7(8(11)4-6)5-9(12)10(13)14;/h2-4,9H,5,12H2,1H3,(H,13,14);1H/t9-;/m0./s1
InChIKeyCWSCHLCCGWDGJM-FVGYRXGTSA-N
MW250.12 g/mol
LogP2.02
Rot. Bonds3

About (2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride

(2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride (PubChem CID 155822679) has the molecular formula C10H13Cl2NO2 and a molecular weight of 250.12 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride
PubChem CID155822679
Molecular FormulaC10H13Cl2NO2
Molecular Weight250.12 g/mol
Exact Mass249.03
IUPAC Name(2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride
SMILESCc1ccc(C[C@H](N)C(=O)O)c(Cl)c1.Cl
InChIInChI=1S/C10H12ClNO2.ClH/c1-6-2-3-7(8(11)4-6)5-9(12)10(13)14;/h2-4,9H,5,12H2,1H3,(H,13,14);1H/t9-;/m0./s1
InChIKeyCWSCHLCCGWDGJM-FVGYRXGTSA-N
XLogP2.02
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-(2-chloro-5-methylphenyl)propanoic acid
CID 130839032
2-bromo-3-(2-chloro-4-methylphenyl)propanamide
CID 104512971
1-chloro-3-(2-chloro-4-methylphenyl)propan-2-amine;hydrochloride
CID 162376791
(2S)-2-amino-3-(2,5-dichlorophenyl)propanoic acid;hydrochloride
CID 71741657
ethyl 3-(2-chloro-4-methylphenyl)-2-hydroxypropanoate
CID 106866425
2-[(2-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 106865391
3-(2-chloro-4-methylphenyl)-2-(2-chlorophenyl)propanoic acid
CID 106865459
2-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid
CID 84791820
(2S)-2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid
CID 93478155
(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 21122035
(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 20841984
1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-amine
CID 106867257

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride (CID 155822679) is (2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride is Cc1ccc(C[C@H](N)C(=O)O)c(Cl)c1.Cl.
What is the InChIKey of (2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride?
The InChIKey is CWSCHLCCGWDGJM-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H12ClNO2.ClH/c1-6-2-3-7(8(11)4-6)5-9(12)10(13)14;/h2-4,9H,5,12H2,1H3,(H,13,14);1H/t9-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride?
(2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride has a molecular weight of 250.12 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 155822679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).