(2S)-2-amino-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride

C10H14ClNO4S — CID 137463450

IUPAC(2S)-2-amino-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride
SMILESCS(=O)(=O)c1cccc(C[C@H](N)C(=O)O)c1.Cl
InChIInChI=1S/C10H13NO4S.ClH/c1-16(14,15)8-4-2-3-7(5-8)6-9(11)10(12)13;/h2-5,9H,6,11H2,1H3,(H,12,13);1H/t9-;/m0./s1
InChIKeySODPTEIBYBFURE-FVGYRXGTSA-N
MW279.75 g/mol
LogP0.47
Rot. Bonds4

About (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride

(2S)-2-amino-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride (PubChem CID 137463450) has the molecular formula C10H14ClNO4S and a molecular weight of 279.75 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride
PubChem CID137463450
Molecular FormulaC10H14ClNO4S
Molecular Weight279.75 g/mol
Exact Mass279.03
IUPAC Name(2S)-2-amino-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride
SMILESCS(=O)(=O)c1cccc(C[C@H](N)C(=O)O)c1.Cl
InChIInChI=1S/C10H13NO4S.ClH/c1-16(14,15)8-4-2-3-7(5-8)6-9(11)10(12)13;/h2-5,9H,6,11H2,1H3,(H,12,13);1H/t9-;/m0./s1
InChIKeySODPTEIBYBFURE-FVGYRXGTSA-N
XLogP0.47
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride (CID 137463450) is (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride is CS(=O)(=O)c1cccc(C[C@H](N)C(=O)O)c1.Cl.
What is the InChIKey of (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride?
The InChIKey is SODPTEIBYBFURE-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H13NO4S.ClH/c1-16(14,15)8-4-2-3-7(5-8)6-9(11)10(12)13;/h2-5,9H,6,11H2,1H3,(H,12,13);1H/t9-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride?
(2S)-2-amino-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride has a molecular weight of 279.75 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 137463450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).