methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1S,4R,6S,7S,8S,13R)-2-oxo-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-6-yl]oxy]propanoate

C20H29NO8 — CID 122218133

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1S,4R,6S,7S,8S,13R)-2-oxo-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-6-yl]oxy]propanoate
SMILESCOC(=O)[C@H](CO[C@H]1O[C@@H]2CC(=O)[C@]34CCC[C@H]3[C@H]1[C@H]2O4)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO8/c1-19(2,3)29-18(24)21-11(16(23)25-4)9-26-17-14-10-6-5-7-20(10)13(22)8-12(27-17)15(14)28-20/h10-12,14-15,17H,5-9H2,1-4H3,(H,21,24)/t10-,11-,12+,14-,15-,17-,20-/m0/s1
InChIKeyMULJJBNNYCYQKG-GABFUALLSA-N
MW411.45 g/mol
LogP1.32
Rot. Bonds5

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1S,4R,6S,7S,8S,13R)-2-oxo-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-6-yl]oxy]propanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1S,4R,6S,7S,8S,13R)-2-oxo-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-6-yl]oxy]propanoate (PubChem CID 122218133) has the molecular formula C20H29NO8 and a molecular weight of 411.45 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1S,4R,6S,7S,8S,13R)-2-oxo-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-6-yl]oxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1S,4R,6S,7S,8S,13R)-2-oxo-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-6-yl]oxy]propanoate
PubChem CID122218133
Molecular FormulaC20H29NO8
Molecular Weight411.45 g/mol
Exact Mass411.19
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1S,4R,6S,7S,8S,13R)-2-oxo-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-6-yl]oxy]propanoate
SMILESCOC(=O)[C@H](CO[C@H]1O[C@@H]2CC(=O)[C@]34CCC[C@H]3[C@H]1[C@H]2O4)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO8/c1-19(2,3)29-18(24)21-11(16(23)25-4)9-26-17-14-10-6-5-7-20(10)13(22)8-12(27-17)15(14)28-20/h10-12,14-15,17H,5-9H2,1-4H3,(H,21,24)/t10-,11-,12+,14-,15-,17-,20-/m0/s1
InChIKeyMULJJBNNYCYQKG-GABFUALLSA-N
XLogP1.32
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1S,4R,6S,7S,8S,13R)-2-oxo-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-6-yl]oxy]propanoate with MolForge

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Related Compounds

methyl 3-(cyclopentylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171680870
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1S)-2-oxocyclohexyl]butanoate
CID 146433223
methyl 3-(2-cyclopropylethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174865051
methyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162479345
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-3-yl)propanoate
CID 169233574
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate
CID 169193703
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl (2R)-4-(3,3-dimethyloxiran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59984526
methyl (2S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87886689
methyl (2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86775505
methyl (2R)-3-(3-methyl-1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 169233648

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1S,4R,6S,7S,8S,13R)-2-oxo-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-6-yl]oxy]propanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1S,4R,6S,7S,8S,13R)-2-oxo-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-6-yl]oxy]propanoate (CID 122218133) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1S,4R,6S,7S,8S,13R)-2-oxo-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-6-yl]oxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1S,4R,6S,7S,8S,13R)-2-oxo-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-6-yl]oxy]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1S,4R,6S,7S,8S,13R)-2-oxo-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-6-yl]oxy]propanoate is COC(=O)[C@H](CO[C@H]1O[C@@H]2CC(=O)[C@]34CCC[C@H]3[C@H]1[C@H]2O4)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1S,4R,6S,7S,8S,13R)-2-oxo-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-6-yl]oxy]propanoate?
The InChIKey is MULJJBNNYCYQKG-GABFUALLSA-N. The full InChI is InChI=1S/C20H29NO8/c1-19(2,3)29-18(24)21-11(16(23)25-4)9-26-17-14-10-6-5-7-20(10)13(22)8-12(27-17)15(14)28-20/h10-12,14-15,17H,5-9H2,1-4H3,(H,21,24)/t10-,11-,12+,14-,15-,17-,20-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1S,4R,6S,7S,8S,13R)-2-oxo-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-6-yl]oxy]propanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1S,4R,6S,7S,8S,13R)-2-oxo-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-6-yl]oxy]propanoate has a molecular weight of 411.45 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1S,4R,6S,7S,8S,13R)-2-oxo-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-6-yl]oxy]propanoate is sourced from PubChem (CID 122218133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).