methyl 2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate

C19H32N2O9 — CID 101393745

IUPACmethyl 2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C19H32N2O9/c1-18(2,3)30-17(24)21-10(8-11(22)20-9-12(23)25-6)13-14(26-7)15-16(27-13)29-19(4,5)28-15/h10,13-16H,8-9H2,1-7H3,(H,20,22)(H,21,24)/t10-,13+,14-,15+,16+/m0/s1
InChIKeyTWOJVNBMYPPYKA-YRSMIWHRSA-N
MW432.47 g/mol
LogP0.45
Rot. Bonds7

About methyl 2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate

methyl 2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate (PubChem CID 101393745) has the molecular formula C19H32N2O9 and a molecular weight of 432.47 g/mol. Its IUPAC name is methyl 2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
PubChem CID101393745
Molecular FormulaC19H32N2O9
Molecular Weight432.47 g/mol
Exact Mass432.21
IUPAC Namemethyl 2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C19H32N2O9/c1-18(2,3)30-17(24)21-10(8-11(22)20-9-12(23)25-6)13-14(26-7)15-16(27-13)29-19(4,5)28-15/h10,13-16H,8-9H2,1-7H3,(H,20,22)(H,21,24)/t10-,13+,14-,15+,16+/m0/s1
InChIKeyTWOJVNBMYPPYKA-YRSMIWHRSA-N
XLogP0.45
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate (CID 101393745) is methyl 2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate is COC(=O)CNC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.
What is the InChIKey of methyl 2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
The InChIKey is TWOJVNBMYPPYKA-YRSMIWHRSA-N. The full InChI is InChI=1S/C19H32N2O9/c1-18(2,3)30-17(24)21-10(8-11(22)20-9-12(23)25-6)13-14(26-7)15-16(27-13)29-19(4,5)28-15/h10,13-16H,8-9H2,1-7H3,(H,20,22)(H,21,24)/t10-,13+,14-,15+,16+/m0/s1.
What are the key properties of methyl 2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
methyl 2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate has a molecular weight of 432.47 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate is sourced from PubChem (CID 101393745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).