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

C14H24O5S2 — CID 10337106

IUPAC(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-pentan-3-ylsulfanylpropanoic acid
SMILESCCC(CC)SC[C@H](OC(=O)[C@H](C)CSC(C)=O)C(=O)O
InChIInChI=1S/C14H24O5S2/c1-5-11(6-2)21-8-12(13(16)17)19-14(18)9(3)7-20-10(4)15/h9,11-12H,5-8H2,1-4H3,(H,16,17)/t9-,12+/m1/s1
InChIKeyMQVAAMYOLCGIBS-SKDRFNHKSA-N
MW336.48 g/mol
LogP2.82
Rot. Bonds10

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

(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-pentan-3-ylsulfanylpropanoic acid (PubChem CID 10337106) has the molecular formula C14H24O5S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-pentan-3-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-pentan-3-ylsulfanylpropanoic acid
PubChem CID10337106
Molecular FormulaC14H24O5S2
Molecular Weight336.48 g/mol
Exact Mass336.11
IUPAC Name(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-pentan-3-ylsulfanylpropanoic acid
SMILESCCC(CC)SC[C@H](OC(=O)[C@H](C)CSC(C)=O)C(=O)O
InChIInChI=1S/C14H24O5S2/c1-5-11(6-2)21-8-12(13(16)17)19-14(18)9(3)7-20-10(4)15/h9,11-12H,5-8H2,1-4H3,(H,16,17)/t9-,12+/m1/s1
InChIKeyMQVAAMYOLCGIBS-SKDRFNHKSA-N
XLogP2.82
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.82
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-pentan-3-ylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-pentan-3-ylsulfanylpropanoic acid (CID 10337106) is (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-pentan-3-ylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-pentan-3-ylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-pentan-3-ylsulfanylpropanoic acid is CCC(CC)SC[C@H](OC(=O)[C@H](C)CSC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-pentan-3-ylsulfanylpropanoic acid?
The InChIKey is MQVAAMYOLCGIBS-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H24O5S2/c1-5-11(6-2)21-8-12(13(16)17)19-14(18)9(3)7-20-10(4)15/h9,11-12H,5-8H2,1-4H3,(H,16,17)/t9-,12+/m1/s1.
What are the key properties of (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-pentan-3-ylsulfanylpropanoic acid?
(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-pentan-3-ylsulfanylpropanoic acid has a molecular weight of 336.48 g/mol, XLogP of 2.82, 10 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-pentan-3-ylsulfanylpropanoic acid is sourced from PubChem (CID 10337106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).