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

C21H25NO5 — CID 171385087

IUPAC5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylmethoxybenzoic acid
SMILESCN(Cc1ccc(OCc2ccccc2)c(C(=O)O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO5/c1-21(2,3)27-20(25)22(4)13-16-10-11-18(17(12-16)19(23)24)26-14-15-8-6-5-7-9-15/h5-12H,13-14H2,1-4H3,(H,23,24)
InChIKeyFCKCFIVPFMDZIN-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.33
Rot. Bonds6

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

5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylmethoxybenzoic acid (PubChem CID 171385087) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylmethoxybenzoic acid
PubChem CID171385087
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylmethoxybenzoic acid
SMILESCN(Cc1ccc(OCc2ccccc2)c(C(=O)O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO5/c1-21(2,3)27-20(25)22(4)13-16-10-11-18(17(12-16)19(23)24)26-14-15-8-6-5-7-9-15/h5-12H,13-14H2,1-4H3,(H,23,24)
InChIKeyFCKCFIVPFMDZIN-UHFFFAOYSA-N
XLogP4.33
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid
CID 171385098
2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59404716
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58018330
5-(nitrosomethyl)-2-phenylmethoxybenzoic acid
CID 57013036
tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 9226000
methyl 3-hydroxy-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-8-phenylmethoxynaphthalene-2-carboxylate
CID 132503978
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
2-phenylmethoxy-5-(pyrrolidin-1-ylmethyl)benzoic acid;hydrochloride
CID 171385071
tert-butyl N-(2-methyl-6-phenylmethoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175096452
5-formyl-2-phenylmethoxybenzoic acid
CID 969870

Frequently Asked Questions

What is the IUPAC name of 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylmethoxybenzoic acid?
The IUPAC name of 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylmethoxybenzoic acid (CID 171385087) is 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylmethoxybenzoic acid?
The canonical SMILES for 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylmethoxybenzoic acid is CN(Cc1ccc(OCc2ccccc2)c(C(=O)O)c1)C(=O)OC(C)(C)C.
What is the InChIKey of 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylmethoxybenzoic acid?
The InChIKey is FCKCFIVPFMDZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-21(2,3)27-20(25)22(4)13-16-10-11-18(17(12-16)19(23)24)26-14-15-8-6-5-7-9-15/h5-12H,13-14H2,1-4H3,(H,23,24).
What are the key properties of 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylmethoxybenzoic acid?
5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylmethoxybenzoic acid has a molecular weight of 371.43 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 171385087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).