methyl 3-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylamino]propanoate

C18H27NO12S — CID 102366223

IUPACmethyl 3-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylamino]propanoate
SMILESCOC(=O)C(CO)NS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H27NO12S/c1-8(21)27-7-13-14(28-9(2)22)15(29-10(3)23)16(30-11(4)24)18(31-13)32-19-12(6-20)17(25)26-5/h12-16,18-20H,6-7H2,1-5H3/t12?,13-,14-,15+,16-,18+/m1/s1
InChIKeyBYMNXCLNMAPNLU-SVYMGOSOSA-N
MW481.48 g/mol
LogP-1.16
Rot. Bonds10

About methyl 3-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylamino]propanoate

methyl 3-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylamino]propanoate (PubChem CID 102366223) has the molecular formula C18H27NO12S and a molecular weight of 481.48 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylamino]propanoate
PubChem CID102366223
Molecular FormulaC18H27NO12S
Molecular Weight481.48 g/mol
Exact Mass481.13
IUPAC Namemethyl 3-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylamino]propanoate
SMILESCOC(=O)C(CO)NS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H27NO12S/c1-8(21)27-7-13-14(28-9(2)22)15(29-10(3)23)16(30-11(4)24)18(31-13)32-19-12(6-20)17(25)26-5/h12-16,18-20H,6-7H2,1-5H3/t12?,13-,14-,15+,16-,18+/m1/s1
InChIKeyBYMNXCLNMAPNLU-SVYMGOSOSA-N
XLogP-1.16
TPSA172.99 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.48
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]oxan-2-yl]methyl acetate
CID 101409118
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate
CID 11501776
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 10572588
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 101019548
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(dicyclohexylmethylsulfanyl)oxan-2-yl]methyl acetate
CID 102094225
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-tert-butylsulfanyloxan-2-yl]methyl acetate
CID 12900972
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-tert-butylsulfanyloxan-2-yl]methyl acetate
CID 101006336
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate
CID 11977293
[(3R,6S)-3,4,5-triacetyloxy-6-(ethyldisulfanyl)oxan-2-yl]methyl acetate
CID 134975100
(3,4,5-triacetyloxy-6-methylsulfonylsulfanyloxan-2-yl)methyl acetate
CID 22340264

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylamino]propanoate?
The IUPAC name of methyl 3-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylamino]propanoate (CID 102366223) is methyl 3-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylamino]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylamino]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylamino]propanoate is COC(=O)C(CO)NS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of methyl 3-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylamino]propanoate?
The InChIKey is BYMNXCLNMAPNLU-SVYMGOSOSA-N. The full InChI is InChI=1S/C18H27NO12S/c1-8(21)27-7-13-14(28-9(2)22)15(29-10(3)23)16(30-11(4)24)18(31-13)32-19-12(6-20)17(25)26-5/h12-16,18-20H,6-7H2,1-5H3/t12?,13-,14-,15+,16-,18+/m1/s1.
What are the key properties of methyl 3-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylamino]propanoate?
methyl 3-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylamino]propanoate has a molecular weight of 481.48 g/mol, XLogP of -1.16, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylamino]propanoate is sourced from PubChem (CID 102366223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).