2-amino-3-(2-methylsulfonylphenyl)propanoic acid

C10H13NO4S — CID 117359904

IUPAC2-amino-3-(2-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1ccccc1CC(N)C(=O)O
InChIInChI=1S/C10H13NO4S/c1-16(14,15)9-5-3-2-4-7(9)6-8(11)10(12)13/h2-5,8H,6,11H2,1H3,(H,12,13)
InChIKeyKPINBIPNAGFZCR-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.04
Rot. Bonds4

About 2-amino-3-(2-methylsulfonylphenyl)propanoic acid

2-amino-3-(2-methylsulfonylphenyl)propanoic acid (PubChem CID 117359904) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-amino-3-(2-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-methylsulfonylphenyl)propanoic acid
PubChem CID117359904
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name2-amino-3-(2-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1ccccc1CC(N)C(=O)O
InChIInChI=1S/C10H13NO4S/c1-16(14,15)9-5-3-2-4-7(9)6-8(11)10(12)13/h2-5,8H,6,11H2,1H3,(H,12,13)
InChIKeyKPINBIPNAGFZCR-UHFFFAOYSA-N
XLogP0.04
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[2-(methanesulfonamido)phenyl]propanoic acid
CID 22395840
2-amino-3-(3-hydroxy-2-methylphenyl)propanoic acid
CID 55269104
(2R)-2-amino-3-(2,3-dimethylphenyl)propanoic acid
CID 73011108
(2R)-2-amino-3-(2-boronophenyl)propanoic acid
CID 131503499
2-amino-3-[2-(2-fluoro-2-methylpropyl)phenyl]propanoic acid
CID 117350993
(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
(2R)-2-amino-3-(2-(131I)iodophenyl)propanoic acid
CID 10447189
(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319
2-amino-3-[2-(fluoromethyl)phenyl]propanoic acid
CID 18439515
(2S)-2-amino-3-[2-(deuteriomethyl)phenyl]propanoic acid
CID 123633145
(2R)-2-amino-3-(3-amino-2-methylphenyl)propanoic acid
CID 130643080
bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate
CID 78291296

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(2-methylsulfonylphenyl)propanoic acid (CID 117359904) is 2-amino-3-(2-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1ccccc1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(2-methylsulfonylphenyl)propanoic acid?
The InChIKey is KPINBIPNAGFZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-16(14,15)9-5-3-2-4-7(9)6-8(11)10(12)13/h2-5,8H,6,11H2,1H3,(H,12,13).
What are the key properties of 2-amino-3-(2-methylsulfonylphenyl)propanoic acid?
2-amino-3-(2-methylsulfonylphenyl)propanoic acid has a molecular weight of 243.28 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117359904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).