(2R)-3-(2-methylpropylsulfanyl)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid

C11H20O4S2 — CID 18655131

IUPAC(2R)-3-(2-methylpropylsulfanyl)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
SMILESCC(C)CSC[C@H](OC(=O)[C@H](C)CS)C(=O)O
InChIInChI=1S/C11H20O4S2/c1-7(2)5-17-6-9(10(12)13)15-11(14)8(3)4-16/h7-9,16H,4-6H2,1-3H3,(H,12,13)/t8-,9+/m1/s1
InChIKeyBWTKRQCJECNAIH-BDAKNGLRSA-N
MW280.41 g/mol
LogP1.94
Rot. Bonds8

About (2R)-3-(2-methylpropylsulfanyl)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid

(2R)-3-(2-methylpropylsulfanyl)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid (PubChem CID 18655131) has the molecular formula C11H20O4S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is (2R)-3-(2-methylpropylsulfanyl)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-(2-methylpropylsulfanyl)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
PubChem CID18655131
Molecular FormulaC11H20O4S2
Molecular Weight280.41 g/mol
Exact Mass280.08
IUPAC Name(2R)-3-(2-methylpropylsulfanyl)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
SMILESCC(C)CSC[C@H](OC(=O)[C@H](C)CS)C(=O)O
InChIInChI=1S/C11H20O4S2/c1-7(2)5-17-6-9(10(12)13)15-11(14)8(3)4-16/h7-9,16H,4-6H2,1-3H3,(H,12,13)/t8-,9+/m1/s1
InChIKeyBWTKRQCJECNAIH-BDAKNGLRSA-N
XLogP1.94
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-3-(2-methylpropylsulfanyl)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic 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 (2R)-3-(2-methylpropylsulfanyl)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
The IUPAC name of (2R)-3-(2-methylpropylsulfanyl)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid (CID 18655131) is (2R)-3-(2-methylpropylsulfanyl)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid.
What is the SMILES notation for (2R)-3-(2-methylpropylsulfanyl)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
The canonical SMILES for (2R)-3-(2-methylpropylsulfanyl)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid is CC(C)CSC[C@H](OC(=O)[C@H](C)CS)C(=O)O.
What is the InChIKey of (2R)-3-(2-methylpropylsulfanyl)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
The InChIKey is BWTKRQCJECNAIH-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H20O4S2/c1-7(2)5-17-6-9(10(12)13)15-11(14)8(3)4-16/h7-9,16H,4-6H2,1-3H3,(H,12,13)/t8-,9+/m1/s1.
What are the key properties of (2R)-3-(2-methylpropylsulfanyl)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
(2R)-3-(2-methylpropylsulfanyl)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid has a molecular weight of 280.41 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-methylpropylsulfanyl)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid is sourced from PubChem (CID 18655131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).