2-methyl-3-(3-methylbutanoylamino)-4-sulfanylbutanoic acid

C10H19NO3S — CID 165129616

IUPAC2-methyl-3-(3-methylbutanoylamino)-4-sulfanylbutanoic acid
SMILESCC(C)CC(=O)NC(CS)C(C)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-6(2)4-9(12)11-8(5-15)7(3)10(13)14/h6-8,15H,4-5H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyPBHFEEGRXJFTFA-UHFFFAOYSA-N
MW233.33 g/mol
LogP1.17
Rot. Bonds6

About 2-methyl-3-(3-methylbutanoylamino)-4-sulfanylbutanoic acid

2-methyl-3-(3-methylbutanoylamino)-4-sulfanylbutanoic acid (PubChem CID 165129616) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 2-methyl-3-(3-methylbutanoylamino)-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-methylbutanoylamino)-4-sulfanylbutanoic acid
PubChem CID165129616
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name2-methyl-3-(3-methylbutanoylamino)-4-sulfanylbutanoic acid
SMILESCC(C)CC(=O)NC(CS)C(C)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-6(2)4-9(12)11-8(5-15)7(3)10(13)14/h6-8,15H,4-5H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyPBHFEEGRXJFTFA-UHFFFAOYSA-N
XLogP1.17
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-3-(3-methylbutanoylamino)-4-sulfanylbutanoic 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 2-methyl-3-(3-methylbutanoylamino)-4-sulfanylbutanoic acid?
The IUPAC name of 2-methyl-3-(3-methylbutanoylamino)-4-sulfanylbutanoic acid (CID 165129616) is 2-methyl-3-(3-methylbutanoylamino)-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-methyl-3-(3-methylbutanoylamino)-4-sulfanylbutanoic acid?
The canonical SMILES for 2-methyl-3-(3-methylbutanoylamino)-4-sulfanylbutanoic acid is CC(C)CC(=O)NC(CS)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(3-methylbutanoylamino)-4-sulfanylbutanoic acid?
The InChIKey is PBHFEEGRXJFTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-6(2)4-9(12)11-8(5-15)7(3)10(13)14/h6-8,15H,4-5H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-methyl-3-(3-methylbutanoylamino)-4-sulfanylbutanoic acid?
2-methyl-3-(3-methylbutanoylamino)-4-sulfanylbutanoic acid has a molecular weight of 233.33 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methylbutanoylamino)-4-sulfanylbutanoic acid is sourced from PubChem (CID 165129616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).