methyl 3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H27NO8S2 — CID 101051872

IUPACmethyl 3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1S)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO8S2/c1-15(2,3)24-14(21)16-7(12(20)22-4)6-26-13-11(25)10(19)9(18)8(5-17)23-13/h7-11,13,17-19,25H,5-6H2,1-4H3,(H,16,21)/t7?,8-,9-,10+,11+,13-/m1/s1
InChIKeyFSLAIYMWVPRSHH-DMNFSCBUSA-N
MW413.51 g/mol
LogP-0.48
Rot. Bonds6

About methyl 3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 101051872) has the molecular formula C15H27NO8S2 and a molecular weight of 413.51 g/mol. Its IUPAC name is methyl 3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID101051872
Molecular FormulaC15H27NO8S2
Molecular Weight413.51 g/mol
Exact Mass413.12
IUPAC Namemethyl 3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1S)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO8S2/c1-15(2,3)24-14(21)16-7(12(20)22-4)6-26-13-11(25)10(19)9(18)8(5-17)23-13/h7-11,13,17-19,25H,5-6H2,1-4H3,(H,16,21)/t7?,8-,9-,10+,11+,13-/m1/s1
InChIKeyFSLAIYMWVPRSHH-DMNFSCBUSA-N
XLogP-0.48
TPSA134.55 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate
CID 135037392
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propyl]disulfanyl]propanoate
CID 124939276
[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propyl]disulfanyl]propanoate
CID 124939275
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate
CID 10830617
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylsulfanylpropanoate
CID 131884948
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131735611
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate
CID 163409805
tert-butyl N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 59779990
tert-butyl N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 59854312
methyl (2R)-3-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]ditellanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10556298
methyl (2R)-3-[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102105722

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 101051872) is methyl 3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(CS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1S)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is FSLAIYMWVPRSHH-DMNFSCBUSA-N. The full InChI is InChI=1S/C15H27NO8S2/c1-15(2,3)24-14(21)16-7(12(20)22-4)6-26-13-11(25)10(19)9(18)8(5-17)23-13/h7-11,13,17-19,25H,5-6H2,1-4H3,(H,16,21)/t7?,8-,9-,10+,11+,13-/m1/s1.
What are the key properties of methyl 3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 413.51 g/mol, XLogP of -0.48, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 101051872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).