(2S)-2-[hexanoyl(methyl)amino]-4-methylsulfanylbutanoic acid

C12H23NO3S — CID 22811818

IUPAC(2S)-2-[hexanoyl(methyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCCCCC(=O)N(C)[C@@H](CCSC)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-4-5-6-7-11(14)13(2)10(12(15)16)8-9-17-3/h10H,4-9H2,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyVIZQZLUZPPOQMD-JTQLQIEISA-N
MW261.39 g/mol
LogP2.23
Rot. Bonds9

About (2S)-2-[hexanoyl(methyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[hexanoyl(methyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 22811818) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is (2S)-2-[hexanoyl(methyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[hexanoyl(methyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID22811818
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name(2S)-2-[hexanoyl(methyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCCCCC(=O)N(C)[C@@H](CCSC)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-4-5-6-7-11(14)13(2)10(12(15)16)8-9-17-3/h10H,4-9H2,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyVIZQZLUZPPOQMD-JTQLQIEISA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[hexanoyl(methyl)amino]-4-methylsulfanylbutanoic 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 (2S)-2-[hexanoyl(methyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[hexanoyl(methyl)amino]-4-methylsulfanylbutanoic acid (CID 22811818) is (2S)-2-[hexanoyl(methyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[hexanoyl(methyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[hexanoyl(methyl)amino]-4-methylsulfanylbutanoic acid is CCCCCC(=O)N(C)[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[hexanoyl(methyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is VIZQZLUZPPOQMD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23NO3S/c1-4-5-6-7-11(14)13(2)10(12(15)16)8-9-17-3/h10H,4-9H2,1-3H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-[hexanoyl(methyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[hexanoyl(methyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 261.39 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[hexanoyl(methyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22811818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).