4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]benzoic acid

C24H29NO4 — CID 171496603

IUPAC4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]benzoic acid
SMILESCN(CC1CCCc2c(-c3ccc(C(=O)O)cc3)cccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C24H29NO4/c1-24(2,3)29-23(28)25(4)15-18-7-5-10-21-19(8-6-9-20(18)21)16-11-13-17(14-12-16)22(26)27/h6,8-9,11-14,18H,5,7,10,15H2,1-4H3,(H,26,27)
InChIKeyAIFPVBHWFPXJRA-UHFFFAOYSA-N
MW395.50 g/mol
LogP5.34
Rot. Bonds4

About 4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]benzoic acid

4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]benzoic acid (PubChem CID 171496603) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]benzoic acid
PubChem CID171496603
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]benzoic acid
SMILESCN(CC1CCCc2c(-c3ccc(C(=O)O)cc3)cccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C24H29NO4/c1-24(2,3)29-23(28)25(4)15-18-7-5-10-21-19(8-6-9-20(18)21)16-11-13-17(14-12-16)22(26)27/h6,8-9,11-14,18H,5,7,10,15H2,1-4H3,(H,26,27)
InChIKeyAIFPVBHWFPXJRA-UHFFFAOYSA-N
XLogP5.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]benzoic acid with MolForge

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Related Compounds

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tert-butyl N-methyl-N-[(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
CID 137477358
tert-butyl N-[(6-bromo-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-N-methylcarbamate
CID 137460512
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
2-O-tert-butyl 1-O-methyl (1R)-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 129389054
tert-butyl N-[(2-bromo-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)methyl]-N-methylcarbamate
CID 67258945
tert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
CID 134215152
tert-butyl N-[[(3R)-1-benzoylpiperidin-3-yl]methyl]-N-methylcarbamate
CID 94806593
tert-butyl 3-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)propanoate
CID 167365314
tert-butyl N-methyl-N-[(5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)methyl]carbamate
CID 171469689
tert-butyl N-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbamate
CID 66626438

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]benzoic acid?
The IUPAC name of 4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]benzoic acid (CID 171496603) is 4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]benzoic acid is CN(CC1CCCc2c(-c3ccc(C(=O)O)cc3)cccc21)C(=O)OC(C)(C)C.
What is the InChIKey of 4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]benzoic acid?
The InChIKey is AIFPVBHWFPXJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-24(2,3)29-23(28)25(4)15-18-7-5-10-21-19(8-6-9-20(18)21)16-11-13-17(14-12-16)22(26)27/h6,8-9,11-14,18H,5,7,10,15H2,1-4H3,(H,26,27).
What are the key properties of 4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]benzoic acid?
4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]benzoic acid has a molecular weight of 395.50 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]benzoic acid is sourced from PubChem (CID 171496603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).