methyl (2S)-2-[[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C26H28F3NO8 — CID 126480029

IUPACmethyl (2S)-2-[[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)[C@H](COC(C)(C)C)NC(=O)OC1C(=O)c2ccc(OC)cc2O[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H28F3NO8/c1-25(2,3)36-13-18(23(32)35-5)30-24(33)38-22-20(31)17-10-9-16(34-4)12-19(17)37-21(22)14-7-6-8-15(11-14)26(27,28)29/h6-12,18,21-22H,13H2,1-5H3,(H,30,33)/t18-,21-,22?/m0/s1
InChIKeyCYJIQMMKGBWRIK-FBIGCWIYSA-N
MW539.50 g/mol
LogP4.48
Rot. Bonds7

About methyl (2S)-2-[[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

methyl (2S)-2-[[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 126480029) has the molecular formula C26H28F3NO8 and a molecular weight of 539.50 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID126480029
Molecular FormulaC26H28F3NO8
Molecular Weight539.50 g/mol
Exact Mass539.18
IUPAC Namemethyl (2S)-2-[[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)[C@H](COC(C)(C)C)NC(=O)OC1C(=O)c2ccc(OC)cc2O[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H28F3NO8/c1-25(2,3)36-13-18(23(32)35-5)30-24(33)38-22-20(31)17-10-9-16(34-4)12-19(17)37-21(22)14-7-6-8-15(11-14)26(27,28)29/h6-12,18,21-22H,13H2,1-5H3,(H,30,33)/t18-,21-,22?/m0/s1
InChIKeyCYJIQMMKGBWRIK-FBIGCWIYSA-N
XLogP4.48
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate with MolForge

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Related Compounds

[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl] N-(furan-2-ylmethyl)carbamate
CID 126480104
(2R,3R)-3-hydroxy-7-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one
CID 16758558
[(2R,3R)-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14539349
ethyl 2-[[(2S)-6-methoxy-2-(3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]oxycarbonylamino]acetate
CID 126480035
methyl (2R,3S)-2-[[(2S)-2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-methylpentanoate
CID 126480033
[(2S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 126480114
methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 43405710
methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate
CID 81092547
methyl (2S)-3-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 8010923
[4-[3-acetyloxy-7-methoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-8-yl]-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 162938980
S-(7-methoxy-4-oxo-2,3-dihydrochromen-3-yl) 2,2,2-trifluoroethanethioate
CID 57178711
methyl 2-[(3-fluorophenyl)carbamoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3679334

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 126480029) is methyl (2S)-2-[[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is COC(=O)[C@H](COC(C)(C)C)NC(=O)OC1C(=O)c2ccc(OC)cc2O[C@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (2S)-2-[[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is CYJIQMMKGBWRIK-FBIGCWIYSA-N. The full InChI is InChI=1S/C26H28F3NO8/c1-25(2,3)36-13-18(23(32)35-5)30-24(33)38-22-20(31)17-10-9-16(34-4)12-19(17)37-21(22)14-7-6-8-15(11-14)26(27,28)29/h6-12,18,21-22H,13H2,1-5H3,(H,30,33)/t18-,21-,22?/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
methyl (2S)-2-[[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 539.50 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 126480029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).