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

C10H13NO4S — CID 117359940

IUPAC3-amino-3-(3-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1cccc(C(N)CC(=O)O)c1
InChIInChI=1S/C10H13NO4S/c1-16(14,15)8-4-2-3-7(5-8)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)
InChIKeyNRJAYZWOFXPKEX-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.56
Rot. Bonds4

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

3-amino-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 117359940) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 3-amino-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3-methylsulfonylphenyl)propanoic acid
PubChem CID117359940
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name3-amino-3-(3-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1cccc(C(N)CC(=O)O)c1
InChIInChI=1S/C10H13NO4S/c1-16(14,15)8-4-2-3-7(5-8)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)
InChIKeyNRJAYZWOFXPKEX-UHFFFAOYSA-N
XLogP0.56
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 ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-2-(3-methylsulfonylphenyl)ethanol;hydrochloride
CID 127264657
1-(3-methylsulfonylphenyl)propan-1-amine
CID 66935160
3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900838
(3R)-3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900954
2-methoxy-1-(3-methylsulfonylphenyl)ethanamine
CID 112693329
3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
CID 117396460
1-(3-methylsulfonylphenyl)-4-phenylbutan-1-amine
CID 115849458
3-amino-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117396464
3-amino-3-(3-fluorophenyl)propanoic acid
CID 580128
2-(4-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine
CID 115788166
2-cyclopentyl-1-(3-methylsulfonylphenyl)ethanamine
CID 115847281
2-(3-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine
CID 115790732

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3-methylsulfonylphenyl)propanoic acid (CID 117359940) is 3-amino-3-(3-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1cccc(C(N)CC(=O)O)c1.
What is the InChIKey of 3-amino-3-(3-methylsulfonylphenyl)propanoic acid?
The InChIKey is NRJAYZWOFXPKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-16(14,15)8-4-2-3-7(5-8)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13).
What are the key properties of 3-amino-3-(3-methylsulfonylphenyl)propanoic acid?
3-amino-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 243.28 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117359940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).