(2S)-4-methylsulfanyl-2-(propanoylamino)butanoate

C8H14NO3S- — CID 40561906

IUPAC(2S)-4-methylsulfanyl-2-(propanoylamino)butanoate
SMILESCCC(=O)N[C@@H](CCSC)C(=O)[O-]
InChIInChI=1S/C8H15NO3S/c1-3-7(10)9-6(8(11)12)4-5-13-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/p-1/t6-/m0/s1
InChIKeyRBAAEQRITQHPJM-LURJTMIESA-M
MW204.27 g/mol
LogP-0.62
Rot. Bonds6

About (2S)-4-methylsulfanyl-2-(propanoylamino)butanoate

(2S)-4-methylsulfanyl-2-(propanoylamino)butanoate (PubChem CID 40561906) has the molecular formula C8H14NO3S- and a molecular weight of 204.27 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(propanoylamino)butanoate.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(propanoylamino)butanoate
PubChem CID40561906
Molecular FormulaC8H14NO3S-
Molecular Weight204.27 g/mol
Exact Mass204.07
IUPAC Name(2S)-4-methylsulfanyl-2-(propanoylamino)butanoate
SMILESCCC(=O)N[C@@H](CCSC)C(=O)[O-]
InChIInChI=1S/C8H15NO3S/c1-3-7(10)9-6(8(11)12)4-5-13-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/p-1/t6-/m0/s1
InChIKeyRBAAEQRITQHPJM-LURJTMIESA-M
XLogP-0.62
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methylsulfanyl-2-(propanoylamino)butanoate 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-(propanoylamino)butanoate?
The IUPAC name of (2S)-4-methylsulfanyl-2-(propanoylamino)butanoate (CID 40561906) is (2S)-4-methylsulfanyl-2-(propanoylamino)butanoate.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(propanoylamino)butanoate?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(propanoylamino)butanoate is CCC(=O)N[C@@H](CCSC)C(=O)[O-].
What is the InChIKey of (2S)-4-methylsulfanyl-2-(propanoylamino)butanoate?
The InChIKey is RBAAEQRITQHPJM-LURJTMIESA-M. The full InChI is InChI=1S/C8H15NO3S/c1-3-7(10)9-6(8(11)12)4-5-13-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/p-1/t6-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(propanoylamino)butanoate?
(2S)-4-methylsulfanyl-2-(propanoylamino)butanoate has a molecular weight of 204.27 g/mol, XLogP of -0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(propanoylamino)butanoate is sourced from PubChem (CID 40561906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).