2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(trifluoromethoxy)benzoic acid

C22H24F3NO6 — CID 175481419

IUPAC2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(trifluoromethoxy)benzoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](COc1cccc(OC(F)(F)F)c1C(=O)O)Cc1ccccc1
InChIInChI=1S/C22H24F3NO6/c1-21(2,3)32-20(29)26-15(12-14-8-5-4-6-9-14)13-30-16-10-7-11-17(18(16)19(27)28)31-22(23,24)25/h4-11,15H,12-13H2,1-3H3,(H,26,29)(H,27,28)/t15-/m1/s1
InChIKeyBIJXIHUKUPNSOS-OAHLLOKOSA-N
MW455.43 g/mol
LogP4.80
Rot. Bonds8

About 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(trifluoromethoxy)benzoic acid

2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(trifluoromethoxy)benzoic acid (PubChem CID 175481419) has the molecular formula C22H24F3NO6 and a molecular weight of 455.43 g/mol. Its IUPAC name is 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(trifluoromethoxy)benzoic acid
PubChem CID175481419
Molecular FormulaC22H24F3NO6
Molecular Weight455.43 g/mol
Exact Mass455.16
IUPAC Name2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(trifluoromethoxy)benzoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](COc1cccc(OC(F)(F)F)c1C(=O)O)Cc1ccccc1
InChIInChI=1S/C22H24F3NO6/c1-21(2,3)32-20(29)26-15(12-14-8-5-4-6-9-14)13-30-16-10-7-11-17(18(16)19(27)28)31-22(23,24)25/h4-11,15H,12-13H2,1-3H3,(H,26,29)(H,27,28)/t15-/m1/s1
InChIKeyBIJXIHUKUPNSOS-OAHLLOKOSA-N
XLogP4.80
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(trifluoromethoxy)benzoic acid with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
4,5-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]benzoic acid
CID 174204714
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
8-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]quinoline-5-carboxylic acid
CID 174173089
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 118431287
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]isoquinoline-5-carboxylate
CID 175481359
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
tert-butyl N-(4-oxo-1-phenylbutan-2-yl)carbamate
CID 14804348
tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10015626

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(trifluoromethoxy)benzoic acid (CID 175481419) is 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(trifluoromethoxy)benzoic acid is CC(C)(C)OC(=O)N[C@@H](COc1cccc(OC(F)(F)F)c1C(=O)O)Cc1ccccc1.
What is the InChIKey of 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(trifluoromethoxy)benzoic acid?
The InChIKey is BIJXIHUKUPNSOS-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24F3NO6/c1-21(2,3)32-20(29)26-15(12-14-8-5-4-6-9-14)13-30-16-10-7-11-17(18(16)19(27)28)31-22(23,24)25/h4-11,15H,12-13H2,1-3H3,(H,26,29)(H,27,28)/t15-/m1/s1.
What are the key properties of 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(trifluoromethoxy)benzoic acid?
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(trifluoromethoxy)benzoic acid has a molecular weight of 455.43 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 175481419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).