methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate

C21H34N2O10 — CID 100916901

IUPACmethyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)CNC(=O)OC(C)(C)C)O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C21H34N2O10/c1-18(2,3)33-17(26)22-9-12(24)23-21(16(25)27-8)15-14(30-20(6,7)32-15)13(31-21)11-10-28-19(4,5)29-11/h11,13-15H,9-10H2,1-8H3,(H,22,26)(H,23,24)/t11-,13-,14+,15+,21+/m1/s1
InChIKeyMPQGNRVWZGJZMZ-VCYHIVJGSA-N
MW474.51 g/mol
LogP0.57
Rot. Bonds5

About methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate

methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate (PubChem CID 100916901) has the molecular formula C21H34N2O10 and a molecular weight of 474.51 g/mol. Its IUPAC name is methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
PubChem CID100916901
Molecular FormulaC21H34N2O10
Molecular Weight474.51 g/mol
Exact Mass474.22
IUPAC Namemethyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)CNC(=O)OC(C)(C)C)O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C21H34N2O10/c1-18(2,3)33-17(26)22-9-12(24)23-21(16(25)27-8)15-14(30-20(6,7)32-15)13(31-21)11-10-28-19(4,5)29-11/h11,13-15H,9-10H2,1-8H3,(H,22,26)(H,23,24)/t11-,13-,14+,15+,21+/m1/s1
InChIKeyMPQGNRVWZGJZMZ-VCYHIVJGSA-N
XLogP0.57
TPSA139.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate?
The IUPAC name of methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate (CID 100916901) is methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate.
What is the SMILES notation for methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate?
The canonical SMILES for methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate is COC(=O)[C@@]1(NC(=O)CNC(=O)OC(C)(C)C)O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate?
The InChIKey is MPQGNRVWZGJZMZ-VCYHIVJGSA-N. The full InChI is InChI=1S/C21H34N2O10/c1-18(2,3)33-17(26)22-9-12(24)23-21(16(25)27-8)15-14(30-20(6,7)32-15)13(31-21)11-10-28-19(4,5)29-11/h11,13-15H,9-10H2,1-8H3,(H,22,26)(H,23,24)/t11-,13-,14+,15+,21+/m1/s1.
What are the key properties of methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate?
methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate has a molecular weight of 474.51 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate is sourced from PubChem (CID 100916901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).