(2S)-4-methylsulfanyl-2-[methyl(tetradecanoyl)amino]butanoic acid

C20H39NO3S — CID 22811830

IUPAC(2S)-4-methylsulfanyl-2-[methyl(tetradecanoyl)amino]butanoic acid
SMILESCCCCCCCCCCCCCC(=O)N(C)[C@@H](CCSC)C(=O)O
InChIInChI=1S/C20H39NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(22)21(2)18(20(23)24)16-17-25-3/h18H,4-17H2,1-3H3,(H,23,24)/t18-/m0/s1
InChIKeyCKOQYVVYSCUCHO-SFHVURJKSA-N
MW373.60 g/mol
LogP5.35
Rot. Bonds17

About (2S)-4-methylsulfanyl-2-[methyl(tetradecanoyl)amino]butanoic acid

(2S)-4-methylsulfanyl-2-[methyl(tetradecanoyl)amino]butanoic acid (PubChem CID 22811830) has the molecular formula C20H39NO3S and a molecular weight of 373.60 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[methyl(tetradecanoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[methyl(tetradecanoyl)amino]butanoic acid
PubChem CID22811830
Molecular FormulaC20H39NO3S
Molecular Weight373.60 g/mol
Exact Mass373.27
IUPAC Name(2S)-4-methylsulfanyl-2-[methyl(tetradecanoyl)amino]butanoic acid
SMILESCCCCCCCCCCCCCC(=O)N(C)[C@@H](CCSC)C(=O)O
InChIInChI=1S/C20H39NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(22)21(2)18(20(23)24)16-17-25-3/h18H,4-17H2,1-3H3,(H,23,24)/t18-/m0/s1
InChIKeyCKOQYVVYSCUCHO-SFHVURJKSA-N
XLogP5.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.60
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-4-methylsulfanyl-2-[methyl(tetradecanoyl)amino]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 (2S)-4-methylsulfanyl-2-[methyl(tetradecanoyl)amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[methyl(tetradecanoyl)amino]butanoic acid (CID 22811830) is (2S)-4-methylsulfanyl-2-[methyl(tetradecanoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[methyl(tetradecanoyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[methyl(tetradecanoyl)amino]butanoic acid is CCCCCCCCCCCCCC(=O)N(C)[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[methyl(tetradecanoyl)amino]butanoic acid?
The InChIKey is CKOQYVVYSCUCHO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H39NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(22)21(2)18(20(23)24)16-17-25-3/h18H,4-17H2,1-3H3,(H,23,24)/t18-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[methyl(tetradecanoyl)amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[methyl(tetradecanoyl)amino]butanoic acid has a molecular weight of 373.60 g/mol, XLogP of 5.35, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[methyl(tetradecanoyl)amino]butanoic acid is sourced from PubChem (CID 22811830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).