3-[(2-amino-3-oxobutyl)sulfanylmethyl]-4-oxopentanoic acid

C10H17NO4S — CID 21340862

IUPAC3-[(2-amino-3-oxobutyl)sulfanylmethyl]-4-oxopentanoic acid
SMILESCC(=O)C(N)CSCC(CC(=O)O)C(C)=O
InChIInChI=1S/C10H17NO4S/c1-6(12)8(3-10(14)15)4-16-5-9(11)7(2)13/h8-9H,3-5,11H2,1-2H3,(H,14,15)
InChIKeyURTKNWQDQXUEJC-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.32
Rot. Bonds8

About 3-[(2-amino-3-oxobutyl)sulfanylmethyl]-4-oxopentanoic acid

3-[(2-amino-3-oxobutyl)sulfanylmethyl]-4-oxopentanoic acid (PubChem CID 21340862) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-[(2-amino-3-oxobutyl)sulfanylmethyl]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[(2-amino-3-oxobutyl)sulfanylmethyl]-4-oxopentanoic acid
PubChem CID21340862
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name3-[(2-amino-3-oxobutyl)sulfanylmethyl]-4-oxopentanoic acid
SMILESCC(=O)C(N)CSCC(CC(=O)O)C(C)=O
InChIInChI=1S/C10H17NO4S/c1-6(12)8(3-10(14)15)4-16-5-9(11)7(2)13/h8-9H,3-5,11H2,1-2H3,(H,14,15)
InChIKeyURTKNWQDQXUEJC-UHFFFAOYSA-N
XLogP0.32
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2-amino-3-oxobutyl)sulfanylmethyl]-4-oxopentanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-oxobutyl)sulfanylmethyl]-4-oxopentanoic acid?
The IUPAC name of 3-[(2-amino-3-oxobutyl)sulfanylmethyl]-4-oxopentanoic acid (CID 21340862) is 3-[(2-amino-3-oxobutyl)sulfanylmethyl]-4-oxopentanoic acid.
What is the SMILES notation for 3-[(2-amino-3-oxobutyl)sulfanylmethyl]-4-oxopentanoic acid?
The canonical SMILES for 3-[(2-amino-3-oxobutyl)sulfanylmethyl]-4-oxopentanoic acid is CC(=O)C(N)CSCC(CC(=O)O)C(C)=O.
What is the InChIKey of 3-[(2-amino-3-oxobutyl)sulfanylmethyl]-4-oxopentanoic acid?
The InChIKey is URTKNWQDQXUEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-6(12)8(3-10(14)15)4-16-5-9(11)7(2)13/h8-9H,3-5,11H2,1-2H3,(H,14,15).
What are the key properties of 3-[(2-amino-3-oxobutyl)sulfanylmethyl]-4-oxopentanoic acid?
3-[(2-amino-3-oxobutyl)sulfanylmethyl]-4-oxopentanoic acid has a molecular weight of 247.32 g/mol, XLogP of 0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-oxobutyl)sulfanylmethyl]-4-oxopentanoic acid is sourced from PubChem (CID 21340862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).