4-[(2-methyl-1-sulfanylpropan-2-yl)amino]-4-oxo-3-(sulfanylmethyl)butanoic acid

C9H17NO3S2 — CID 23104748

IUPAC4-[(2-methyl-1-sulfanylpropan-2-yl)amino]-4-oxo-3-(sulfanylmethyl)butanoic acid
SMILESCC(C)(CS)NC(=O)C(CS)CC(=O)O
InChIInChI=1S/C9H17NO3S2/c1-9(2,5-15)10-8(13)6(4-14)3-7(11)12/h6,14-15H,3-5H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyXSCCAHPBKCJXPF-UHFFFAOYSA-N
MW251.37 g/mol
LogP0.83
Rot. Bonds6

About 4-[(2-methyl-1-sulfanylpropan-2-yl)amino]-4-oxo-3-(sulfanylmethyl)butanoic acid

4-[(2-methyl-1-sulfanylpropan-2-yl)amino]-4-oxo-3-(sulfanylmethyl)butanoic acid (PubChem CID 23104748) has the molecular formula C9H17NO3S2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 4-[(2-methyl-1-sulfanylpropan-2-yl)amino]-4-oxo-3-(sulfanylmethyl)butanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-1-sulfanylpropan-2-yl)amino]-4-oxo-3-(sulfanylmethyl)butanoic acid
PubChem CID23104748
Molecular FormulaC9H17NO3S2
Molecular Weight251.37 g/mol
Exact Mass251.06
IUPAC Name4-[(2-methyl-1-sulfanylpropan-2-yl)amino]-4-oxo-3-(sulfanylmethyl)butanoic acid
SMILESCC(C)(CS)NC(=O)C(CS)CC(=O)O
InChIInChI=1S/C9H17NO3S2/c1-9(2,5-15)10-8(13)6(4-14)3-7(11)12/h6,14-15H,3-5H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyXSCCAHPBKCJXPF-UHFFFAOYSA-N
XLogP0.83
TPSA66.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(2-methyl-1-sulfanylpropan-2-yl)amino]-4-oxo-3-(sulfanylmethyl)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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1-sulfanylpropan-2-yl)amino]-4-oxo-3-(sulfanylmethyl)butanoic acid?
The IUPAC name of 4-[(2-methyl-1-sulfanylpropan-2-yl)amino]-4-oxo-3-(sulfanylmethyl)butanoic acid (CID 23104748) is 4-[(2-methyl-1-sulfanylpropan-2-yl)amino]-4-oxo-3-(sulfanylmethyl)butanoic acid.
What is the SMILES notation for 4-[(2-methyl-1-sulfanylpropan-2-yl)amino]-4-oxo-3-(sulfanylmethyl)butanoic acid?
The canonical SMILES for 4-[(2-methyl-1-sulfanylpropan-2-yl)amino]-4-oxo-3-(sulfanylmethyl)butanoic acid is CC(C)(CS)NC(=O)C(CS)CC(=O)O.
What is the InChIKey of 4-[(2-methyl-1-sulfanylpropan-2-yl)amino]-4-oxo-3-(sulfanylmethyl)butanoic acid?
The InChIKey is XSCCAHPBKCJXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S2/c1-9(2,5-15)10-8(13)6(4-14)3-7(11)12/h6,14-15H,3-5H2,1-2H3,(H,10,13)(H,11,12).
What are the key properties of 4-[(2-methyl-1-sulfanylpropan-2-yl)amino]-4-oxo-3-(sulfanylmethyl)butanoic acid?
4-[(2-methyl-1-sulfanylpropan-2-yl)amino]-4-oxo-3-(sulfanylmethyl)butanoic acid has a molecular weight of 251.37 g/mol, XLogP of 0.83, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1-sulfanylpropan-2-yl)amino]-4-oxo-3-(sulfanylmethyl)butanoic acid is sourced from PubChem (CID 23104748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).