ethyl (2R)-5-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanylmethyl)-4-oxo-5-sulfanylhexanoate

C16H26O7S2 — CID 158711526

IUPACethyl (2R)-5-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanylmethyl)-4-oxo-5-sulfanylhexanoate
SMILESCCOC(=O)[C@H](CSC(=O)OCOC(=O)C(C)C)CC(=O)C(C)(C)S
InChIInChI=1S/C16H26O7S2/c1-6-21-14(19)11(7-12(17)16(4,5)24)8-25-15(20)23-9-22-13(18)10(2)3/h10-11,24H,6-9H2,1-5H3/t11-/m0/s1
InChIKeyPTQXOIJRCAFXEZ-NSHDSACASA-N
MW394.51 g/mol
LogP2.86
Rot. Bonds10

About ethyl (2R)-5-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanylmethyl)-4-oxo-5-sulfanylhexanoate

ethyl (2R)-5-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanylmethyl)-4-oxo-5-sulfanylhexanoate (PubChem CID 158711526) has the molecular formula C16H26O7S2 and a molecular weight of 394.51 g/mol. Its IUPAC name is ethyl (2R)-5-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanylmethyl)-4-oxo-5-sulfanylhexanoate.

Molecular Properties

Compound Nameethyl (2R)-5-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanylmethyl)-4-oxo-5-sulfanylhexanoate
PubChem CID158711526
Molecular FormulaC16H26O7S2
Molecular Weight394.51 g/mol
Exact Mass394.11
IUPAC Nameethyl (2R)-5-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanylmethyl)-4-oxo-5-sulfanylhexanoate
SMILESCCOC(=O)[C@H](CSC(=O)OCOC(=O)C(C)C)CC(=O)C(C)(C)S
InChIInChI=1S/C16H26O7S2/c1-6-21-14(19)11(7-12(17)16(4,5)24)8-25-15(20)23-9-22-13(18)10(2)3/h10-11,24H,6-9H2,1-5H3/t11-/m0/s1
InChIKeyPTQXOIJRCAFXEZ-NSHDSACASA-N
XLogP2.86
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate
CID 159855363
[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl propanoate
CID 159855362
ethyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate
CID 159299839
[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-oxo-3-phenylmethoxypropyl]sulfanylcarbonyloxymethyl 2-methylpropanoate
CID 134482987
(2S)-2-acetamido-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid
CID 126705122
phenyl (2R)-5-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanylmethyl)-5-methyl-4-oxohexanoate
CID 159274131
1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
CID 46179455
ethyl 2-methylpropanoate;formic acid
CID 175762228
ethyl 2-methylpropanoate;pentachloro-λ5-stibane
CID 139244131
(2R)-3-acetylsulfanyl-2-[[2-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]propanoic acid
CID 134483128
diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 139622070
diethyl 2-bromo-3-methylbutanedioate
CID 22292929

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-5-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanylmethyl)-4-oxo-5-sulfanylhexanoate?
The IUPAC name of ethyl (2R)-5-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanylmethyl)-4-oxo-5-sulfanylhexanoate (CID 158711526) is ethyl (2R)-5-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanylmethyl)-4-oxo-5-sulfanylhexanoate.
What is the SMILES notation for ethyl (2R)-5-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanylmethyl)-4-oxo-5-sulfanylhexanoate?
The canonical SMILES for ethyl (2R)-5-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanylmethyl)-4-oxo-5-sulfanylhexanoate is CCOC(=O)[C@H](CSC(=O)OCOC(=O)C(C)C)CC(=O)C(C)(C)S.
What is the InChIKey of ethyl (2R)-5-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanylmethyl)-4-oxo-5-sulfanylhexanoate?
The InChIKey is PTQXOIJRCAFXEZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H26O7S2/c1-6-21-14(19)11(7-12(17)16(4,5)24)8-25-15(20)23-9-22-13(18)10(2)3/h10-11,24H,6-9H2,1-5H3/t11-/m0/s1.
What are the key properties of ethyl (2R)-5-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanylmethyl)-4-oxo-5-sulfanylhexanoate?
ethyl (2R)-5-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanylmethyl)-4-oxo-5-sulfanylhexanoate has a molecular weight of 394.51 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-5-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanylmethyl)-4-oxo-5-sulfanylhexanoate is sourced from PubChem (CID 158711526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).