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

C12H20O4S2 — CID 10334542

IUPAC(2R)-3-cyclopentylsulfanyl-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
SMILESC[C@H](CS)C(=O)O[C@@H](CSC1CCCC1)C(=O)O
InChIInChI=1S/C12H20O4S2/c1-8(6-17)12(15)16-10(11(13)14)7-18-9-4-2-3-5-9/h8-10,17H,2-7H2,1H3,(H,13,14)/t8-,10+/m1/s1
InChIKeySIAXAFDEKIKRKS-SCZZXKLOSA-N
MW292.42 g/mol
LogP2.22
Rot. Bonds7

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

(2R)-3-cyclopentylsulfanyl-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid (PubChem CID 10334542) has the molecular formula C12H20O4S2 and a molecular weight of 292.42 g/mol. Its IUPAC name is (2R)-3-cyclopentylsulfanyl-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-cyclopentylsulfanyl-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
PubChem CID10334542
Molecular FormulaC12H20O4S2
Molecular Weight292.42 g/mol
Exact Mass292.08
IUPAC Name(2R)-3-cyclopentylsulfanyl-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
SMILESC[C@H](CS)C(=O)O[C@@H](CSC1CCCC1)C(=O)O
InChIInChI=1S/C12H20O4S2/c1-8(6-17)12(15)16-10(11(13)14)7-18-9-4-2-3-5-9/h8-10,17H,2-7H2,1H3,(H,13,14)/t8-,10+/m1/s1
InChIKeySIAXAFDEKIKRKS-SCZZXKLOSA-N
XLogP2.22
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopentylsulfanyl-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
The IUPAC name of (2R)-3-cyclopentylsulfanyl-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid (CID 10334542) is (2R)-3-cyclopentylsulfanyl-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid.
What is the SMILES notation for (2R)-3-cyclopentylsulfanyl-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
The canonical SMILES for (2R)-3-cyclopentylsulfanyl-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid is C[C@H](CS)C(=O)O[C@@H](CSC1CCCC1)C(=O)O.
What is the InChIKey of (2R)-3-cyclopentylsulfanyl-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
The InChIKey is SIAXAFDEKIKRKS-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H20O4S2/c1-8(6-17)12(15)16-10(11(13)14)7-18-9-4-2-3-5-9/h8-10,17H,2-7H2,1H3,(H,13,14)/t8-,10+/m1/s1.
What are the key properties of (2R)-3-cyclopentylsulfanyl-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
(2R)-3-cyclopentylsulfanyl-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid has a molecular weight of 292.42 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclopentylsulfanyl-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid is sourced from PubChem (CID 10334542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).