4-[2-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylethylamino]-4-oxobutanoic acid

C32H45NO7SSi — CID 20739074

IUPAC4-[2-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylethylamino]-4-oxobutanoic acid
SMILESCC(=O)OC1C(SCCNC(=O)CCC(=O)O)OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)C1C
InChIInChI=1S/C32H45NO7SSi/c1-22-23(2)30(39-24(3)34)31(41-20-19-33-28(35)17-18-29(36)37)40-27(22)21-38-42(32(4,5)6,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,22-23,27,30-31H,17-21H2,1-6H3,(H,33,35)(H,36,37)
InChIKeyITIVFDIHYIUCCI-UHFFFAOYSA-N
MW615.87 g/mol
LogP4.21
Rot. Bonds13

About 4-[2-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylethylamino]-4-oxobutanoic acid

4-[2-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylethylamino]-4-oxobutanoic acid (PubChem CID 20739074) has the molecular formula C32H45NO7SSi and a molecular weight of 615.87 g/mol. Its IUPAC name is 4-[2-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylethylamino]-4-oxobutanoic acid
PubChem CID20739074
Molecular FormulaC32H45NO7SSi
Molecular Weight615.87 g/mol
Exact Mass615.27
IUPAC Name4-[2-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylethylamino]-4-oxobutanoic acid
SMILESCC(=O)OC1C(SCCNC(=O)CCC(=O)O)OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)C1C
InChIInChI=1S/C32H45NO7SSi/c1-22-23(2)30(39-24(3)34)31(41-20-19-33-28(35)17-18-29(36)37)40-27(22)21-38-42(32(4,5)6,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,22-23,27,30-31H,17-21H2,1-6H3,(H,33,35)(H,36,37)
InChIKeyITIVFDIHYIUCCI-UHFFFAOYSA-N
XLogP4.21
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.87
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 91077201
[(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate
CID 44607200
[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657
[(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate
CID 134931192
methyl 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylbutanoate
CID 20739089
[(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate
CID 140772716
[(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane
CID 91531895
[(3R,6R)-3,5-diacetyloxy-4-methyl-6-(2-phenylethylsulfanyl)oxan-2-yl]methyl acetate
CID 145129125
[(3aS,4R,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 12000417
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
CID 50937055
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316
[(2S,5R,6R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 171124282

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylethylamino]-4-oxobutanoic acid (CID 20739074) is 4-[2-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylethylamino]-4-oxobutanoic acid is CC(=O)OC1C(SCCNC(=O)CCC(=O)O)OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)C1C.
What is the InChIKey of 4-[2-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylethylamino]-4-oxobutanoic acid?
The InChIKey is ITIVFDIHYIUCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO7SSi/c1-22-23(2)30(39-24(3)34)31(41-20-19-33-28(35)17-18-29(36)37)40-27(22)21-38-42(32(4,5)6,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,22-23,27,30-31H,17-21H2,1-6H3,(H,33,35)(H,36,37).
What are the key properties of 4-[2-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylethylamino]-4-oxobutanoic acid?
4-[2-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylethylamino]-4-oxobutanoic acid has a molecular weight of 615.87 g/mol, XLogP of 4.21, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 20739074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).