4-[[benzyl-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]benzoic acid

C28H29NO4 — CID 131678563

IUPAC4-[[benzyl-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]benzoic acid
SMILESCOc1ccc2c(c1)CCC(CC(=O)N(Cc1ccccc1)Cc1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C28H29NO4/c1-33-26-14-13-24-15-22(9-12-25(24)17-26)16-27(30)29(18-20-5-3-2-4-6-20)19-21-7-10-23(11-8-21)28(31)32/h2-8,10-11,13-14,17,22H,9,12,15-16,18-19H2,1H3,(H,31,32)
InChIKeyUYJCQQLUONTDBI-UHFFFAOYSA-N
MW443.54 g/mol
LogP5.12
Rot. Bonds8

About 4-[[benzyl-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]benzoic acid

4-[[benzyl-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]benzoic acid (PubChem CID 131678563) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 4-[[benzyl-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[benzyl-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]benzoic acid
PubChem CID131678563
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name4-[[benzyl-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]benzoic acid
SMILESCOc1ccc2c(c1)CCC(CC(=O)N(Cc1ccccc1)Cc1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C28H29NO4/c1-33-26-14-13-24-15-22(9-12-25(24)17-26)16-27(30)29(18-20-5-3-2-4-6-20)19-21-7-10-23(11-8-21)28(31)32/h2-8,10-11,13-14,17,22H,9,12,15-16,18-19H2,1H3,(H,31,32)
InChIKeyUYJCQQLUONTDBI-UHFFFAOYSA-N
XLogP5.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[benzyl-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 131876575
methyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
CID 15124130
6-(carboxymethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 22118655
N,N-dibenzyl-2-(1-methylpiperidin-4-yl)acetamide
CID 99969717
N,N-dibenzyl-3-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 57205354
methyl N-benzyl-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 23191739
4-benzyl-1-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]piperidine;hydrochloride
CID 11451970
1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethanone;oxalic acid
CID 18332998
2-[[(2R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]phenol
CID 124560099
methyl (2R)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22882753
(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methanamine
CID 15718592
N,N-dibenzyl-2-cyclopentylacetamide
CID 112760283

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[benzyl-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]benzoic acid (CID 131678563) is 4-[[benzyl-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[benzyl-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[benzyl-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]benzoic acid is COc1ccc2c(c1)CCC(CC(=O)N(Cc1ccccc1)Cc1ccc(C(=O)O)cc1)C2.
What is the InChIKey of 4-[[benzyl-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]benzoic acid?
The InChIKey is UYJCQQLUONTDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-33-26-14-13-24-15-22(9-12-25(24)17-26)16-27(30)29(18-20-5-3-2-4-6-20)19-21-7-10-23(11-8-21)28(31)32/h2-8,10-11,13-14,17,22H,9,12,15-16,18-19H2,1H3,(H,31,32).
What are the key properties of 4-[[benzyl-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]benzoic acid?
4-[[benzyl-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]benzoic acid has a molecular weight of 443.54 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 131678563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).