methyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C26H43NO11 — CID 164889199

IUPACmethyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOC(=O)C(C[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H43NO11/c1-23(2,3)37-21(29)27(22(30)38-24(4,5)6)14(20(28)31-11)12-15-18-19(36-26(9,10)35-18)17(33-15)16-13-32-25(7,8)34-16/h14-19H,12-13H2,1-11H3/t14?,15-,16-,17-,18-,19+/m1/s1
InChIKeyVTCWBAROLQYVBF-GUOCTZQRSA-N
MW545.63 g/mol
LogP3.53
Rot. Bonds5

About methyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

methyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 164889199) has the molecular formula C26H43NO11 and a molecular weight of 545.63 g/mol. Its IUPAC name is methyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID164889199
Molecular FormulaC26H43NO11
Molecular Weight545.63 g/mol
Exact Mass545.28
IUPAC Namemethyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOC(=O)C(C[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H43NO11/c1-23(2,3)37-21(29)27(22(30)38-24(4,5)6)14(20(28)31-11)12-15-18-19(36-26(9,10)35-18)17(33-15)16-13-32-25(7,8)34-16/h14-19H,12-13H2,1-11H3/t14?,15-,16-,17-,18-,19+/m1/s1
InChIKeyVTCWBAROLQYVBF-GUOCTZQRSA-N
XLogP3.53
TPSA128.29 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of methyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 164889199) is methyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is COC(=O)C(C[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is VTCWBAROLQYVBF-GUOCTZQRSA-N. The full InChI is InChI=1S/C26H43NO11/c1-23(2,3)37-21(29)27(22(30)38-24(4,5)6)14(20(28)31-11)12-15-18-19(36-26(9,10)35-18)17(33-15)16-13-32-25(7,8)34-16/h14-19H,12-13H2,1-11H3/t14?,15-,16-,17-,18-,19+/m1/s1.
What are the key properties of methyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
methyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 545.63 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 164889199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).