[(3S,4R,6S)-2-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] 4-(methylamino)-4-oxobutanoate

C31H35NO6S — CID 58676468

IUPAC[(3S,4R,6S)-2-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] 4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CCC(=O)O[C@H]1C(C)O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C31H35NO6S/c1-22-28(38-27(34)19-18-26(33)32-2)29(35-20-23-12-6-3-7-13-23)30(36-21-24-14-8-4-9-15-24)31(37-22)39-25-16-10-5-11-17-25/h3-17,22,28-31H,18-21H2,1-2H3,(H,32,33)/t22?,28-,29+,30?,31-/m0/s1
InChIKeyNCLLFDJNPUELNY-HJIDGSLQSA-N
MW549.69 g/mol
LogP5.13
Rot. Bonds12

About [(3S,4R,6S)-2-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] 4-(methylamino)-4-oxobutanoate

[(3S,4R,6S)-2-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] 4-(methylamino)-4-oxobutanoate (PubChem CID 58676468) has the molecular formula C31H35NO6S and a molecular weight of 549.69 g/mol. Its IUPAC name is [(3S,4R,6S)-2-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] 4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(3S,4R,6S)-2-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] 4-(methylamino)-4-oxobutanoate
PubChem CID58676468
Molecular FormulaC31H35NO6S
Molecular Weight549.69 g/mol
Exact Mass549.22
IUPAC Name[(3S,4R,6S)-2-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] 4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CCC(=O)O[C@H]1C(C)O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C31H35NO6S/c1-22-28(38-27(34)19-18-26(33)32-2)29(35-20-23-12-6-3-7-13-23)30(36-21-24-14-8-4-9-15-24)31(37-22)39-25-16-10-5-11-17-25/h3-17,22,28-31H,18-21H2,1-2H3,(H,32,33)/t22?,28-,29+,30?,31-/m0/s1
InChIKeyNCLLFDJNPUELNY-HJIDGSLQSA-N
XLogP5.13
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.69
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S,4R,6S)-2-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] 4-(methylamino)-4-oxobutanoate with MolForge

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Related Compounds

[(3S,4R)-6-[(4S,5S)-2-[(3S,4S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate
CID 58676493
[(3S,4R)-6-[[(2R,3R)-6-[(3S,4S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate
CID 58676508
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
CID 160511045
CID 160511045
(2S,3R,4R,5S)-2-methyl-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxane
CID 90477086
methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
CID 90874462
[(2S,3S,4S,5S,6R)-2-formyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate
CID 71613613
[(2S,3R,4R,5S,6S)-5-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] 4-oxopentanoate
CID 16724570
[(2S,3R,4R,5S,6S)-4-(2-chloroacetyl)oxy-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 44598557
(3aS,4S,6R,7R,7aR)-4-methyl-7-phenylmethoxy-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
CID 11025112
[(3R,6R)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 134841126
[(3S,4R)-2-methyl-6-[[(2R,3R)-6-[(3S,4S)-6-octoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate
CID 58676505

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-2-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] 4-(methylamino)-4-oxobutanoate?
The IUPAC name of [(3S,4R,6S)-2-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] 4-(methylamino)-4-oxobutanoate (CID 58676468) is [(3S,4R,6S)-2-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] 4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for [(3S,4R,6S)-2-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] 4-(methylamino)-4-oxobutanoate?
The canonical SMILES for [(3S,4R,6S)-2-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] 4-(methylamino)-4-oxobutanoate is CNC(=O)CCC(=O)O[C@H]1C(C)O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(3S,4R,6S)-2-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] 4-(methylamino)-4-oxobutanoate?
The InChIKey is NCLLFDJNPUELNY-HJIDGSLQSA-N. The full InChI is InChI=1S/C31H35NO6S/c1-22-28(38-27(34)19-18-26(33)32-2)29(35-20-23-12-6-3-7-13-23)30(36-21-24-14-8-4-9-15-24)31(37-22)39-25-16-10-5-11-17-25/h3-17,22,28-31H,18-21H2,1-2H3,(H,32,33)/t22?,28-,29+,30?,31-/m0/s1.
What are the key properties of [(3S,4R,6S)-2-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] 4-(methylamino)-4-oxobutanoate?
[(3S,4R,6S)-2-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] 4-(methylamino)-4-oxobutanoate has a molecular weight of 549.69 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6S)-2-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 58676468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).