methyl 4-acetylsulfanyl-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]butanoate

C22H31NO14S — CID 88907197

IUPACmethyl 4-acetylsulfanyl-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]butanoate
SMILESCOC(=O)CC(CSC(C)=O)NC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H31NO14S/c1-10(24)33-18-16(8-32-22(30)23-15(7-17(29)31-6)9-38-14(5)28)37-21(36-13(4)27)20(35-12(3)26)19(18)34-11(2)25/h15-16,18-21H,7-9H2,1-6H3,(H,23,30)
InChIKeyLKOPJMQOKYBSFV-UHFFFAOYSA-N
MW565.55 g/mol
LogP0.01
Rot. Bonds11

About methyl 4-acetylsulfanyl-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]butanoate

methyl 4-acetylsulfanyl-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]butanoate (PubChem CID 88907197) has the molecular formula C22H31NO14S and a molecular weight of 565.55 g/mol. Its IUPAC name is methyl 4-acetylsulfanyl-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-acetylsulfanyl-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]butanoate
PubChem CID88907197
Molecular FormulaC22H31NO14S
Molecular Weight565.55 g/mol
Exact Mass565.15
IUPAC Namemethyl 4-acetylsulfanyl-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]butanoate
SMILESCOC(=O)CC(CSC(C)=O)NC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H31NO14S/c1-10(24)33-18-16(8-32-22(30)23-15(7-17(29)31-6)9-38-14(5)28)37-21(36-13(4)27)20(35-12(3)26)19(18)34-11(2)25/h15-16,18-21H,7-9H2,1-6H3,(H,23,30)
InChIKeyLKOPJMQOKYBSFV-UHFFFAOYSA-N
XLogP0.01
TPSA196.13 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl 4-acetylsulfanyl-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]butanoate with MolForge

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Related Compounds

3-[[3-methoxy-3-oxo-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propyl]disulfanyl]-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propanoic acid
CID 172813126
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
(3,4,5,6-tetraacetyloxyoxan-2-yl)methyl 2-acetamido-3-[[2-acetamido-3-oxo-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]propyl]disulfanyl]propanoate
CID 53380722
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
bis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] butanedioate
CID 177120183
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 91751777
[(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 131709256

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetylsulfanyl-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]butanoate?
The IUPAC name of methyl 4-acetylsulfanyl-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]butanoate (CID 88907197) is methyl 4-acetylsulfanyl-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]butanoate.
What is the SMILES notation for methyl 4-acetylsulfanyl-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]butanoate?
The canonical SMILES for methyl 4-acetylsulfanyl-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]butanoate is COC(=O)CC(CSC(C)=O)NC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl 4-acetylsulfanyl-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]butanoate?
The InChIKey is LKOPJMQOKYBSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO14S/c1-10(24)33-18-16(8-32-22(30)23-15(7-17(29)31-6)9-38-14(5)28)37-21(36-13(4)27)20(35-12(3)26)19(18)34-11(2)25/h15-16,18-21H,7-9H2,1-6H3,(H,23,30).
What are the key properties of methyl 4-acetylsulfanyl-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]butanoate?
methyl 4-acetylsulfanyl-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]butanoate has a molecular weight of 565.55 g/mol, XLogP of 0.01, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetylsulfanyl-3-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]butanoate is sourced from PubChem (CID 88907197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).