methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]propanoate

C23H38N2O10 — CID 101393741

IUPACmethyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H38N2O10/c1-21(2,3)35-20(28)25-12(11-13(26)24-10-9-14(27)29-8)15-16-17(32-22(4,5)31-16)18-19(30-15)34-23(6,7)33-18/h12,15-19H,9-11H2,1-8H3,(H,24,26)(H,25,28)/t12-,15+,16-,17-,18+,19+/m0/s1
InChIKeyWTVZZUAXBMFQGT-BAIBDGNISA-N
MW502.56 g/mol
LogP1.35
Rot. Bonds7

About methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]propanoate

methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]propanoate (PubChem CID 101393741) has the molecular formula C23H38N2O10 and a molecular weight of 502.56 g/mol. Its IUPAC name is methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]propanoate
PubChem CID101393741
Molecular FormulaC23H38N2O10
Molecular Weight502.56 g/mol
Exact Mass502.25
IUPAC Namemethyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H38N2O10/c1-21(2,3)35-20(28)25-12(11-13(26)24-10-9-14(27)29-8)15-16-17(32-22(4,5)31-16)18-19(30-15)34-23(6,7)33-18/h12,15-19H,9-11H2,1-8H3,(H,24,26)(H,25,28)/t12-,15+,16-,17-,18+,19+/m0/s1
InChIKeyWTVZZUAXBMFQGT-BAIBDGNISA-N
XLogP1.35
TPSA139.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]propanoate?
The IUPAC name of methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]propanoate (CID 101393741) is methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]propanoate is COC(=O)CCNC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]propanoate?
The InChIKey is WTVZZUAXBMFQGT-BAIBDGNISA-N. The full InChI is InChI=1S/C23H38N2O10/c1-21(2,3)35-20(28)25-12(11-13(26)24-10-9-14(27)29-8)15-16-17(32-22(4,5)31-16)18-19(30-15)34-23(6,7)33-18/h12,15-19H,9-11H2,1-8H3,(H,24,26)(H,25,28)/t12-,15+,16-,17-,18+,19+/m0/s1.
What are the key properties of methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]propanoate?
methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]propanoate has a molecular weight of 502.56 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]propanoate is sourced from PubChem (CID 101393741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).