(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-cyclopentylsulfanylpropanoic acid

C14H22O5S2 — CID 10336991

IUPAC(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-cyclopentylsulfanylpropanoic acid
SMILESCC(=O)SC[C@@H](C)C(=O)O[C@@H](CSC1CCCC1)C(=O)O
InChIInChI=1S/C14H22O5S2/c1-9(7-20-10(2)15)14(18)19-12(13(16)17)8-21-11-5-3-4-6-11/h9,11-12H,3-8H2,1-2H3,(H,16,17)/t9-,12+/m1/s1
InChIKeyYJYLVTXHPNEWHZ-SKDRFNHKSA-N
MW334.46 g/mol
LogP2.57
Rot. Bonds8

About (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-cyclopentylsulfanylpropanoic acid

(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-cyclopentylsulfanylpropanoic acid (PubChem CID 10336991) has the molecular formula C14H22O5S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-cyclopentylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-cyclopentylsulfanylpropanoic acid
PubChem CID10336991
Molecular FormulaC14H22O5S2
Molecular Weight334.46 g/mol
Exact Mass334.09
IUPAC Name(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-cyclopentylsulfanylpropanoic acid
SMILESCC(=O)SC[C@@H](C)C(=O)O[C@@H](CSC1CCCC1)C(=O)O
InChIInChI=1S/C14H22O5S2/c1-9(7-20-10(2)15)14(18)19-12(13(16)17)8-21-11-5-3-4-6-11/h9,11-12H,3-8H2,1-2H3,(H,16,17)/t9-,12+/m1/s1
InChIKeyYJYLVTXHPNEWHZ-SKDRFNHKSA-N
XLogP2.57
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-cyclopentylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-cyclopentylsulfanylpropanoic acid (CID 10336991) is (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-cyclopentylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-cyclopentylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-cyclopentylsulfanylpropanoic acid is CC(=O)SC[C@@H](C)C(=O)O[C@@H](CSC1CCCC1)C(=O)O.
What is the InChIKey of (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-cyclopentylsulfanylpropanoic acid?
The InChIKey is YJYLVTXHPNEWHZ-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H22O5S2/c1-9(7-20-10(2)15)14(18)19-12(13(16)17)8-21-11-5-3-4-6-11/h9,11-12H,3-8H2,1-2H3,(H,16,17)/t9-,12+/m1/s1.
What are the key properties of (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-cyclopentylsulfanylpropanoic acid?
(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-cyclopentylsulfanylpropanoic acid has a molecular weight of 334.46 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-cyclopentylsulfanylpropanoic acid is sourced from PubChem (CID 10336991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).