methyl 3-[(2R,3R)-3-[(1S)-1-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]heptoxy]-2-(phenylmethoxycarbonylamino)propanoate

C29H38F3NO6 — CID 118645816

IUPACmethyl 3-[(2R,3R)-3-[(1S)-1-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]heptoxy]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCC[C@H]([C@H](COCC(NC(=O)OCc1ccccc1)C(=O)OC)Cc1ccc(C(F)(F)F)cc1)[C@H](C)O
InChIInChI=1S/C29H38F3NO6/c1-4-5-11-25(20(2)34)23(16-21-12-14-24(15-13-21)29(30,31)32)18-38-19-26(27(35)37-3)33-28(36)39-17-22-9-7-6-8-10-22/h6-10,12-15,20,23,25-26,34H,4-5,11,16-19H2,1-3H3,(H,33,36)/t20-,23-,25-,26?/m0/s1
InChIKeyGQLLWZYTBKRWIE-MYTBGQMZSA-N
MW553.62 g/mol
LogP5.54
Rot. Bonds15

About methyl 3-[(2R,3R)-3-[(1S)-1-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]heptoxy]-2-(phenylmethoxycarbonylamino)propanoate

methyl 3-[(2R,3R)-3-[(1S)-1-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]heptoxy]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 118645816) has the molecular formula C29H38F3NO6 and a molecular weight of 553.62 g/mol. Its IUPAC name is methyl 3-[(2R,3R)-3-[(1S)-1-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]heptoxy]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[(2R,3R)-3-[(1S)-1-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]heptoxy]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID118645816
Molecular FormulaC29H38F3NO6
Molecular Weight553.62 g/mol
Exact Mass553.27
IUPAC Namemethyl 3-[(2R,3R)-3-[(1S)-1-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]heptoxy]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCC[C@H]([C@H](COCC(NC(=O)OCc1ccccc1)C(=O)OC)Cc1ccc(C(F)(F)F)cc1)[C@H](C)O
InChIInChI=1S/C29H38F3NO6/c1-4-5-11-25(20(2)34)23(16-21-12-14-24(15-13-21)29(30,31)32)18-38-19-26(27(35)37-3)33-28(36)39-17-22-9-7-6-8-10-22/h6-10,12-15,20,23,25-26,34H,4-5,11,16-19H2,1-3H3,(H,33,36)/t20-,23-,25-,26?/m0/s1
InChIKeyGQLLWZYTBKRWIE-MYTBGQMZSA-N
XLogP5.54
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.62
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 3679515
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
CID 90115438
methyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 69349416
2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate
CID 102186503
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2R)-6-oxo-2-(phenylmethoxycarbonylamino)hexanoate
CID 11426371
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,3R)-3-[(1S)-1-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]heptoxy]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 3-[(2R,3R)-3-[(1S)-1-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]heptoxy]-2-(phenylmethoxycarbonylamino)propanoate (CID 118645816) is methyl 3-[(2R,3R)-3-[(1S)-1-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]heptoxy]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3-[(2R,3R)-3-[(1S)-1-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]heptoxy]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 3-[(2R,3R)-3-[(1S)-1-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]heptoxy]-2-(phenylmethoxycarbonylamino)propanoate is CCCC[C@H]([C@H](COCC(NC(=O)OCc1ccccc1)C(=O)OC)Cc1ccc(C(F)(F)F)cc1)[C@H](C)O.
What is the InChIKey of methyl 3-[(2R,3R)-3-[(1S)-1-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]heptoxy]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is GQLLWZYTBKRWIE-MYTBGQMZSA-N. The full InChI is InChI=1S/C29H38F3NO6/c1-4-5-11-25(20(2)34)23(16-21-12-14-24(15-13-21)29(30,31)32)18-38-19-26(27(35)37-3)33-28(36)39-17-22-9-7-6-8-10-22/h6-10,12-15,20,23,25-26,34H,4-5,11,16-19H2,1-3H3,(H,33,36)/t20-,23-,25-,26?/m0/s1.
What are the key properties of methyl 3-[(2R,3R)-3-[(1S)-1-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]heptoxy]-2-(phenylmethoxycarbonylamino)propanoate?
methyl 3-[(2R,3R)-3-[(1S)-1-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]heptoxy]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 553.62 g/mol, XLogP of 5.54, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,3R)-3-[(1S)-1-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]heptoxy]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 118645816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).