2-[2-[[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetate

C14H17N4O7S- — CID 11886722

IUPAC2-[2-[[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetate
SMILESCOC(=O)c1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)CSCC(=O)[O-])nn1
InChIInChI=1S/C14H18N4O7S/c1-23-14(22)7-2-18(17-16-7)9-4-25-12-8(3-24-13(9)12)15-10(19)5-26-6-11(20)21/h2,8-9,12-13H,3-6H2,1H3,(H,15,19)(H,20,21)/p-1/t8-,9-,12+,13+/m0/s1
InChIKeyDBRKEFJCNYCPEY-RBJBARPLSA-M
MW385.38 g/mol
LogP-2.63
Rot. Bonds7

About 2-[2-[[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetate

2-[2-[[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetate (PubChem CID 11886722) has the molecular formula C14H17N4O7S- and a molecular weight of 385.38 g/mol. Its IUPAC name is 2-[2-[[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name2-[2-[[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetate
PubChem CID11886722
Molecular FormulaC14H17N4O7S-
Molecular Weight385.38 g/mol
Exact Mass385.08
IUPAC Name2-[2-[[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetate
SMILESCOC(=O)c1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)CSCC(=O)[O-])nn1
InChIInChI=1S/C14H18N4O7S/c1-23-14(22)7-2-18(17-16-7)9-4-25-12-8(3-24-13(9)12)15-10(19)5-26-6-11(20)21/h2,8-9,12-13H,3-6H2,1H3,(H,15,19)(H,20,21)/p-1/t8-,9-,12+,13+/m0/s1
InChIKeyDBRKEFJCNYCPEY-RBJBARPLSA-M
XLogP-2.63
TPSA144.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.38
LogP ≤ 5-2.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[2-[[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetate with MolForge

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Related Compounds

methyl 1-[3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
CID 73134944
methyl 1-[(3S,3aS,6R,6aR)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
CID 162805284
methyl 1-[(3S,3aS,6R,6aR)-3-(pyridin-2-ylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
CID 162843746
methyl 1-[(3R,3aR,6S,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
CID 163161208
2-[2-[[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 11912015
N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 11886758
N-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide
CID 11886687
N-[6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclohexanecarboxamide
CID 73134920
N-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzamide
CID 11886689
methyl 1-[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]triazole-4-carboxylate
CID 11886665
N-[6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 73138733
N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetamide
CID 11912008

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of 2-[2-[[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetate (CID 11886722) is 2-[2-[[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for 2-[2-[[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for 2-[2-[[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetate is COC(=O)c1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)CSCC(=O)[O-])nn1.
What is the InChIKey of 2-[2-[[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is DBRKEFJCNYCPEY-RBJBARPLSA-M. The full InChI is InChI=1S/C14H18N4O7S/c1-23-14(22)7-2-18(17-16-7)9-4-25-12-8(3-24-13(9)12)15-10(19)5-26-6-11(20)21/h2,8-9,12-13H,3-6H2,1H3,(H,15,19)(H,20,21)/p-1/t8-,9-,12+,13+/m0/s1.
What are the key properties of 2-[2-[[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetate?
2-[2-[[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 385.38 g/mol, XLogP of -2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 11886722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).