methyl (2S,3S,4S,5R,6S)-6-(2-aminoethylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylate

C9H17NO6S — CID 53298717

IUPACmethyl (2S,3S,4S,5R,6S)-6-(2-aminoethylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](SCCN)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H17NO6S/c1-15-8(14)7-5(12)4(11)6(13)9(16-7)17-3-2-10/h4-7,9,11-13H,2-3,10H2,1H3/t4-,5-,6+,7-,9-/m0/s1
InChIKeyRFHOUCJSGFDVLE-MNDKRXPHSA-N
MW267.30 g/mol
LogP-2.34
Rot. Bonds4

About methyl (2S,3S,4S,5R,6S)-6-(2-aminoethylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-6-(2-aminoethylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 53298717) has the molecular formula C9H17NO6S and a molecular weight of 267.30 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-6-(2-aminoethylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-6-(2-aminoethylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID53298717
Molecular FormulaC9H17NO6S
Molecular Weight267.30 g/mol
Exact Mass267.08
IUPAC Namemethyl (2S,3S,4S,5R,6S)-6-(2-aminoethylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](SCCN)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H17NO6S/c1-15-8(14)7-5(12)4(11)6(13)9(16-7)17-3-2-10/h4-7,9,11-13H,2-3,10H2,1H3/t4-,5-,6+,7-,9-/m0/s1
InChIKeyRFHOUCJSGFDVLE-MNDKRXPHSA-N
XLogP-2.34
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 5-2.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (2S,3S,4S,5R,6S)-6-(2-aminoethylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

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Related Compounds

methyl (2R,3R,4R,5S,6S)-6-(2-aminoethylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylate
CID 6602327
methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 124708413
methyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate
CID 59974138
methyl (2S,3S,4S,5R)-5-[[[(2S,3S,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carbonyl]amino]methyl]-3,4-dihydroxyoxolane-2-carboxylate
CID 101078639
methyl (2R,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
CID 130763840
(2R,3S,4S,5S,6R)-2-(6-aminohexylsulfanyl)-6-(methoxymethyl)oxane-3,4,5-triol
CID 90672939
methyl (3R,4S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylate
CID 145108334
methyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate
CID 554147
methyl (6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-trihydroxyoxane-2-carboxylate
CID 59949901
methyl 6-[6-[2-[6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methoxycarbonyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 122579252
methyl (2S,3S,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylate
CID 91847358
(2S,3R,4R,5R)-3-[(2S,3R,4R,5R,6S)-6-carboxy-3,4-dihydroxy-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 101101355

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-6-(2-aminoethylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-6-(2-aminoethylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylate (CID 53298717) is methyl (2S,3S,4S,5R,6S)-6-(2-aminoethylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-6-(2-aminoethylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-6-(2-aminoethylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](SCCN)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-6-(2-aminoethylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is RFHOUCJSGFDVLE-MNDKRXPHSA-N. The full InChI is InChI=1S/C9H17NO6S/c1-15-8(14)7-5(12)4(11)6(13)9(16-7)17-3-2-10/h4-7,9,11-13H,2-3,10H2,1H3/t4-,5-,6+,7-,9-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-6-(2-aminoethylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-6-(2-aminoethylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 267.30 g/mol, XLogP of -2.34, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-6-(2-aminoethylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 53298717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).