3-amino-4-sulfanylpentanoic acid

C5H11NO2S — CID 57282100

IUPAC3-amino-4-sulfanylpentanoic acid
SMILESCC(S)C(N)CC(=O)O
InChIInChI=1S/C5H11NO2S/c1-3(9)4(6)2-5(7)8/h3-4,9H,2,6H2,1H3,(H,7,8)
InChIKeyXVGRXEXBLJGQEX-UHFFFAOYSA-N
MW149.22 g/mol
LogP0.11
Rot. Bonds3

About 3-amino-4-sulfanylpentanoic acid

3-amino-4-sulfanylpentanoic acid (PubChem CID 57282100) has the molecular formula C5H11NO2S and a molecular weight of 149.22 g/mol. Its IUPAC name is 3-amino-4-sulfanylpentanoic acid.

Molecular Properties

Compound Name3-amino-4-sulfanylpentanoic acid
PubChem CID57282100
Molecular FormulaC5H11NO2S
Molecular Weight149.22 g/mol
Exact Mass149.05
IUPAC Name3-amino-4-sulfanylpentanoic acid
SMILESCC(S)C(N)CC(=O)O
InChIInChI=1S/C5H11NO2S/c1-3(9)4(6)2-5(7)8/h3-4,9H,2,6H2,1H3,(H,7,8)
InChIKeyXVGRXEXBLJGQEX-UHFFFAOYSA-N
XLogP0.11
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-amino-4-sulfanylpentanoic 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

azane;3,4-diaminopentanoic acid
CID 173404371
3-amino-4,5-diethyl-6-methylheptanoic acid
CID 11321870
3-amino-4,5,6-trimethylheptanoic acid
CID 11367460
sodium;3,4-diaminopentanoic acid;hydride;iron
CID 173404535
3-amino-4,5,7-trimethyloctanoic acid
CID 11435610
3-amino-5-ethyl-4-methylheptanoic acid
CID 11735605
(3S)-3-aminobutanoic acid;hydrochloride
CID 2761505
(3S)-3-amino-4-ethylhexanoic acid
CID 738112
(3R)-3-amino-4-ethylhexanoic acid
CID 738110
3-amino-4-ethylhexanoic acid
CID 2733734
(3S,4S)-3-amino-4-propan-2-yloxypentanoic acid
CID 72548057
3-amino-4,6,6-trimethylheptanoic acid
CID 83907086

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-sulfanylpentanoic acid?
The IUPAC name of 3-amino-4-sulfanylpentanoic acid (CID 57282100) is 3-amino-4-sulfanylpentanoic acid.
What is the SMILES notation for 3-amino-4-sulfanylpentanoic acid?
The canonical SMILES for 3-amino-4-sulfanylpentanoic acid is CC(S)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-sulfanylpentanoic acid?
The InChIKey is XVGRXEXBLJGQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S/c1-3(9)4(6)2-5(7)8/h3-4,9H,2,6H2,1H3,(H,7,8).
What are the key properties of 3-amino-4-sulfanylpentanoic acid?
3-amino-4-sulfanylpentanoic acid has a molecular weight of 149.22 g/mol, XLogP of 0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-sulfanylpentanoic acid is sourced from PubChem (CID 57282100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).