methyl 3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate

C12H21NO7S — CID 166480175

IUPACmethyl 3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate
SMILESCOC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C12H21NO7S/c1-6(15)13-9-11(18)10(17)7(5-14)20-12(9)21-4-3-8(16)19-2/h7,9-12,14,17-18H,3-5H2,1-2H3,(H,13,15)/t7-,9-,10+,11-,12+/m1/s1
InChIKeyGMEGCJDETZNAJT-URYVQPGZSA-N
MW323.37 g/mol
LogP-1.77
Rot. Bonds6

About methyl 3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate

methyl 3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate (PubChem CID 166480175) has the molecular formula C12H21NO7S and a molecular weight of 323.37 g/mol. Its IUPAC name is methyl 3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate
PubChem CID166480175
Molecular FormulaC12H21NO7S
Molecular Weight323.37 g/mol
Exact Mass323.10
IUPAC Namemethyl 3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate
SMILESCOC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C12H21NO7S/c1-6(15)13-9-11(18)10(17)7(5-14)20-12(9)21-4-3-8(16)19-2/h7,9-12,14,17-18H,3-5H2,1-2H3,(H,13,15)/t7-,9-,10+,11-,12+/m1/s1
InChIKeyGMEGCJDETZNAJT-URYVQPGZSA-N
XLogP-1.77
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 5-1.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate with MolForge

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Related Compounds

N-[2-hexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 123420541
methyl 12-[[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate
CID 166480129
N-[2-(cyanomethylsulfanyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 59274064
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxopropyl)oxan-3-yl]acetamide
CID 11379971
methyl 3-[2-[(2S,3S,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]propanoate
CID 70402320
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11608397
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70905078
N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11687336
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate (CID 166480175) is methyl 3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate is COC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of methyl 3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate?
The InChIKey is GMEGCJDETZNAJT-URYVQPGZSA-N. The full InChI is InChI=1S/C12H21NO7S/c1-6(15)13-9-11(18)10(17)7(5-14)20-12(9)21-4-3-8(16)19-2/h7,9-12,14,17-18H,3-5H2,1-2H3,(H,13,15)/t7-,9-,10+,11-,12+/m1/s1.
What are the key properties of methyl 3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate?
methyl 3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate has a molecular weight of 323.37 g/mol, XLogP of -1.77, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate is sourced from PubChem (CID 166480175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).