methyl 2-[4-[2-[(3aR,5S,6R,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethylcarbamoylamino]phenyl]acetate

C21H30N2O8 — CID 24877043

IUPACmethyl 2-[4-[2-[(3aR,5S,6R,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethylcarbamoylamino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=O)NCC[C@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2C(O)CO)cc1
InChIInChI=1S/C21H30N2O8/c1-21(2)30-18-14(17(15(25)11-24)29-19(18)31-21)8-9-22-20(27)23-13-6-4-12(5-7-13)10-16(26)28-3/h4-7,14-15,17-19,24-25H,8-11H2,1-3H3,(H2,22,23,27)/t14-,15?,17+,18-,19-/m1/s1
InChIKeyJJVVYQCFFLNMSP-XDYXMJOBSA-N
MW438.48 g/mol
LogP0.76
Rot. Bonds8

About methyl 2-[4-[2-[(3aR,5S,6R,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethylcarbamoylamino]phenyl]acetate

methyl 2-[4-[2-[(3aR,5S,6R,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethylcarbamoylamino]phenyl]acetate (PubChem CID 24877043) has the molecular formula C21H30N2O8 and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl 2-[4-[2-[(3aR,5S,6R,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethylcarbamoylamino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[(3aR,5S,6R,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethylcarbamoylamino]phenyl]acetate
PubChem CID24877043
Molecular FormulaC21H30N2O8
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC Namemethyl 2-[4-[2-[(3aR,5S,6R,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethylcarbamoylamino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=O)NCC[C@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2C(O)CO)cc1
InChIInChI=1S/C21H30N2O8/c1-21(2)30-18-14(17(15(25)11-24)29-19(18)31-21)8-9-22-20(27)23-13-6-4-12(5-7-13)10-16(26)28-3/h4-7,14-15,17-19,24-25H,8-11H2,1-3H3,(H2,22,23,27)/t14-,15?,17+,18-,19-/m1/s1
InChIKeyJJVVYQCFFLNMSP-XDYXMJOBSA-N
XLogP0.76
TPSA135.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[2-[(3aR,5S,6R,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethylcarbamoylamino]phenyl]acetate with MolForge

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Related Compounds

1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]benzene-1,4-dicarboxamide
CID 11251866
(1R)-1-[(3aR,5R,6S,6aR)-6-[[3-[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-nitrophenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 102073208
methyl 2-[4-[[5-[(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylcarbamoyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetate
CID 45028432
4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid
CID 122077972
(1R)-1-[(3aS,5R,6S,6aS)-6-[(4-ethoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11877048
[(5R,6R)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 22831834
[(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 51441818
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
[(3aS,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 124895572
ethyl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoylamino]propanoate
CID 22211098
1-[(3aR,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 130182424
1-[(3aR,5R,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 135041165

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[(3aR,5S,6R,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethylcarbamoylamino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-[(3aR,5S,6R,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethylcarbamoylamino]phenyl]acetate (CID 24877043) is methyl 2-[4-[2-[(3aR,5S,6R,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethylcarbamoylamino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[(3aR,5S,6R,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethylcarbamoylamino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-[(3aR,5S,6R,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethylcarbamoylamino]phenyl]acetate is COC(=O)Cc1ccc(NC(=O)NCC[C@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2C(O)CO)cc1.
What is the InChIKey of methyl 2-[4-[2-[(3aR,5S,6R,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethylcarbamoylamino]phenyl]acetate?
The InChIKey is JJVVYQCFFLNMSP-XDYXMJOBSA-N. The full InChI is InChI=1S/C21H30N2O8/c1-21(2)30-18-14(17(15(25)11-24)29-19(18)31-21)8-9-22-20(27)23-13-6-4-12(5-7-13)10-16(26)28-3/h4-7,14-15,17-19,24-25H,8-11H2,1-3H3,(H2,22,23,27)/t14-,15?,17+,18-,19-/m1/s1.
What are the key properties of methyl 2-[4-[2-[(3aR,5S,6R,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethylcarbamoylamino]phenyl]acetate?
methyl 2-[4-[2-[(3aR,5S,6R,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethylcarbamoylamino]phenyl]acetate has a molecular weight of 438.48 g/mol, XLogP of 0.76, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[(3aR,5S,6R,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethylcarbamoylamino]phenyl]acetate is sourced from PubChem (CID 24877043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).