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

C10H19NO3S — CID 22811816

IUPAC(2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCCC(=O)N(C)[C@@H](CCSC)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-4-5-9(12)11(2)8(10(13)14)6-7-15-3/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1
InChIKeyCGNZQNWKYTUQAX-QMMMGPOBSA-N
MW233.33 g/mol
LogP1.45
Rot. Bonds7

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

(2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 22811816) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID22811816
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name(2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCCC(=O)N(C)[C@@H](CCSC)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-4-5-9(12)11(2)8(10(13)14)6-7-15-3/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1
InChIKeyCGNZQNWKYTUQAX-QMMMGPOBSA-N
XLogP1.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[butanoyl(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-[butanoyl(methyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoic acid (CID 22811816) is (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoic acid is CCCC(=O)N(C)[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is CGNZQNWKYTUQAX-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-4-5-9(12)11(2)8(10(13)14)6-7-15-3/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 233.33 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22811816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).