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

C10H13Cl2NO2 — CID 23619157

IUPACmethyl (2S)-2-amino-3-(4-chlorophenyl)propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(Cl)cc1.Cl
InChIInChI=1S/C10H12ClNO2.ClH/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7;/h2-5,9H,6,12H2,1H3;1H/t9-;/m0./s1
InChIKeyGCBCWTWQAFLKJG-FVGYRXGTSA-N
MW250.12 g/mol
LogP1.80
Rot. Bonds3

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

methyl (2S)-2-amino-3-(4-chlorophenyl)propanoate;hydrochloride (PubChem CID 23619157) has the molecular formula C10H13Cl2NO2 and a molecular weight of 250.12 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(4-chlorophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(4-chlorophenyl)propanoate;hydrochloride
PubChem CID23619157
Molecular FormulaC10H13Cl2NO2
Molecular Weight250.12 g/mol
Exact Mass249.03
IUPAC Namemethyl (2S)-2-amino-3-(4-chlorophenyl)propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(Cl)cc1.Cl
InChIInChI=1S/C10H12ClNO2.ClH/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7;/h2-5,9H,6,12H2,1H3;1H/t9-;/m0./s1
InChIKeyGCBCWTWQAFLKJG-FVGYRXGTSA-N
XLogP1.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(4-chlorophenyl)propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-(4-chlorophenyl)propanoate;hydrochloride (CID 23619157) is methyl (2S)-2-amino-3-(4-chlorophenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-(4-chlorophenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-(4-chlorophenyl)propanoate;hydrochloride is COC(=O)[C@@H](N)Cc1ccc(Cl)cc1.Cl.
What is the InChIKey of methyl (2S)-2-amino-3-(4-chlorophenyl)propanoate;hydrochloride?
The InChIKey is GCBCWTWQAFLKJG-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H12ClNO2.ClH/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7;/h2-5,9H,6,12H2,1H3;1H/t9-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-3-(4-chlorophenyl)propanoate;hydrochloride?
methyl (2S)-2-amino-3-(4-chlorophenyl)propanoate;hydrochloride has a molecular weight of 250.12 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(4-chlorophenyl)propanoate;hydrochloride is sourced from PubChem (CID 23619157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).