5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid

C25H31NO6 — CID 171385098

IUPAC5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(OCc2ccccc2)c(C(=O)O)c1)C1CCOCC1
InChIInChI=1S/C25H31NO6/c1-25(2,3)32-24(29)26(20-11-13-30-14-12-20)16-19-9-10-22(21(15-19)23(27)28)31-17-18-7-5-4-6-8-18/h4-10,15,20H,11-14,16-17H2,1-3H3,(H,27,28)
InChIKeyQNVRBAOJDSEVOT-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.88
Rot. Bonds7

About 5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid

5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid (PubChem CID 171385098) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is 5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid
PubChem CID171385098
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(OCc2ccccc2)c(C(=O)O)c1)C1CCOCC1
InChIInChI=1S/C25H31NO6/c1-25(2,3)32-24(29)26(20-11-13-30-14-12-20)16-19-9-10-22(21(15-19)23(27)28)31-17-18-7-5-4-6-8-18/h4-10,15,20H,11-14,16-17H2,1-3H3,(H,27,28)
InChIKeyQNVRBAOJDSEVOT-UHFFFAOYSA-N
XLogP4.88
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylmethoxybenzoic acid
CID 171385087
tert-butyl N-[(3-ethenyl-5-phenylmethoxyphenyl)methyl]-N-(oxan-4-yl)carbamate
CID 176508313
cyano 2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]benzoate
CID 149075243
tert-butyl N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]-N-(oxan-4-yl)carbamate
CID 176514409
tert-butyl N-[[1-(benzenesulfonyl)-3-ethyl-2-iodoindol-6-yl]methyl]-N-(oxan-4-yl)carbamate
CID 130353092
tert-butyl N-cyclopropyl-N-[[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 176508271
5-(nitrosomethyl)-2-phenylmethoxybenzoic acid
CID 57013036
tert-butyl N-benzyl-N-(3-ethylcyclobutyl)carbamate
CID 163452966
tert-butyl N-[4-[(2S)-2-benzylmorpholine-4-carbonyl]cyclohexyl]-N-[(4-methoxy-3-methylphenyl)methyl]carbamate
CID 92767433
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(4-methyl-2-oxo-7-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 59397890
tert-butyl N-benzyl-N-piperidin-3-ylcarbamate
CID 54456558
tert-butyl N-(oxan-4-yl)-N-[[2-sulfanylidene-1-(2,2,2-trifluoroethyl)-3H-benzimidazol-5-yl]methyl]carbamate
CID 130338500

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid?
The IUPAC name of 5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid (CID 171385098) is 5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid?
The canonical SMILES for 5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid is CC(C)(C)OC(=O)N(Cc1ccc(OCc2ccccc2)c(C(=O)O)c1)C1CCOCC1.
What is the InChIKey of 5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid?
The InChIKey is QNVRBAOJDSEVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-25(2,3)32-24(29)26(20-11-13-30-14-12-20)16-19-9-10-22(21(15-19)23(27)28)31-17-18-7-5-4-6-8-18/h4-10,15,20H,11-14,16-17H2,1-3H3,(H,27,28).
What are the key properties of 5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid?
5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid has a molecular weight of 441.52 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 171385098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).