3-amino-5-benzylsulfinylpentanoic acid

C12H17NO3S — CID 19431754

IUPAC3-amino-5-benzylsulfinylpentanoic acid
SMILESNC(CCS(=O)Cc1ccccc1)CC(=O)O
InChIInChI=1S/C12H17NO3S/c13-11(8-12(14)15)6-7-17(16)9-10-4-2-1-3-5-10/h1-5,11H,6-9,13H2,(H,14,15)
InChIKeyIJSRRQWJAQPPHY-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.13
Rot. Bonds7

About 3-amino-5-benzylsulfinylpentanoic acid

3-amino-5-benzylsulfinylpentanoic acid (PubChem CID 19431754) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-amino-5-benzylsulfinylpentanoic acid.

Molecular Properties

Compound Name3-amino-5-benzylsulfinylpentanoic acid
PubChem CID19431754
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-amino-5-benzylsulfinylpentanoic acid
SMILESNC(CCS(=O)Cc1ccccc1)CC(=O)O
InChIInChI=1S/C12H17NO3S/c13-11(8-12(14)15)6-7-17(16)9-10-4-2-1-3-5-10/h1-5,11H,6-9,13H2,(H,14,15)
InChIKeyIJSRRQWJAQPPHY-UHFFFAOYSA-N
XLogP1.13
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-amino-5-benzylsulfinylpentanoic 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

6-benzylsulfinylhexan-3-amine
CID 106807939
2-methylsulfinylethylsulfinylmethylbenzene
CID 139841382
5-benzylsulfinylpentan-1-amine
CID 81329024
2-benzylsulfinylacetamide;ethane
CID 91390108
2-acetamido-3-benzylsulfinylpropanoic acid
CID 64583710
4-[(4-iodophenyl)methylsulfinyl]butan-2-amine
CID 81194469
(2S)-2-amino-5-[[(1R)-2-benzylsulfinyl-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 101372373
(2S)-2-amino-4-[[4-(carboxymethylcarbamoyl)phenyl]methylsulfinyl]butanoic acid
CID 10315326
4-benzylsulfinyl-1-(4-bromophenyl)butan-1-one
CID 64640256
4-(2-benzylsulfinylethylcarbamoylamino)butanoic acid
CID 122002686
2-amino-N-(2-benzylsulfinylethyl)-2-methylpropanamide
CID 119321854
(3S)-3-amino-5-(4-methylphenyl)pentanoic acid
CID 174696804

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-benzylsulfinylpentanoic acid?
The IUPAC name of 3-amino-5-benzylsulfinylpentanoic acid (CID 19431754) is 3-amino-5-benzylsulfinylpentanoic acid.
What is the SMILES notation for 3-amino-5-benzylsulfinylpentanoic acid?
The canonical SMILES for 3-amino-5-benzylsulfinylpentanoic acid is NC(CCS(=O)Cc1ccccc1)CC(=O)O.
What is the InChIKey of 3-amino-5-benzylsulfinylpentanoic acid?
The InChIKey is IJSRRQWJAQPPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c13-11(8-12(14)15)6-7-17(16)9-10-4-2-1-3-5-10/h1-5,11H,6-9,13H2,(H,14,15).
What are the key properties of 3-amino-5-benzylsulfinylpentanoic acid?
3-amino-5-benzylsulfinylpentanoic acid has a molecular weight of 255.34 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-benzylsulfinylpentanoic acid is sourced from PubChem (CID 19431754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).