(3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid

C11H15NO4S — CID 96664934

IUPAC(3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid
SMILESCS(=O)(=O)c1ccc(C[C@@H](N)CC(=O)O)cc1
InChIInChI=1S/C11H15NO4S/c1-17(15,16)10-4-2-8(3-5-10)6-9(12)7-11(13)14/h2-5,9H,6-7,12H2,1H3,(H,13,14)/t9-/m1/s1
InChIKeyDIBFKSHGWVRZOM-SECBINFHSA-N
MW257.31 g/mol
LogP0.43
Rot. Bonds5

About (3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid

(3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid (PubChem CID 96664934) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is (3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid
PubChem CID96664934
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name(3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid
SMILESCS(=O)(=O)c1ccc(C[C@@H](N)CC(=O)O)cc1
InChIInChI=1S/C11H15NO4S/c1-17(15,16)10-4-2-8(3-5-10)6-9(12)7-11(13)14/h2-5,9H,6-7,12H2,1H3,(H,13,14)/t9-/m1/s1
InChIKeyDIBFKSHGWVRZOM-SECBINFHSA-N
XLogP0.43
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-(4-methylsulfonylphenyl)propan-2-amine
CID 12006738
3-amino-4-(4-methylsulfanylphenyl)butanoic acid
CID 82473469
4-(4-acetamidophenyl)-3-aminobutanoic acid
CID 82350791
3-amino-4-(4-boronophenyl)butanoic acid
CID 101099851
methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 139716321
(3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid
CID 171777382
3-hydroxy-5-(4-methylsulfonylphenyl)pentanoic acid
CID 174954090
3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid
CID 82350711
3-amino-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
CID 67328334
3-amino-4-[1-(4-methylsulfonylphenyl)ethylamino]-4-oxobutanoic acid
CID 64896729
3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
CID 117396460
methyl 2-(aminomethyl)-3-(4-methylsulfonylphenyl)propanoate
CID 156849990

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid?
The IUPAC name of (3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid (CID 96664934) is (3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid.
What is the SMILES notation for (3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid?
The canonical SMILES for (3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid is CS(=O)(=O)c1ccc(C[C@@H](N)CC(=O)O)cc1.
What is the InChIKey of (3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid?
The InChIKey is DIBFKSHGWVRZOM-SECBINFHSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-17(15,16)10-4-2-8(3-5-10)6-9(12)7-11(13)14/h2-5,9H,6-7,12H2,1H3,(H,13,14)/t9-/m1/s1.
What are the key properties of (3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid?
(3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid has a molecular weight of 257.31 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid is sourced from PubChem (CID 96664934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).