2-[[4-[(3-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C35H43NO4S — CID 20623441

IUPAC2-[[4-[(3-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCCc1cc2c(cc1COCc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c3ccccc3C)c1)CCCC2
InChIInChI=1S/C35H43NO4S/c1-4-5-11-28-20-26-12-7-8-13-27(26)21-29(28)23-40-22-25-15-16-31(32(19-25)30-14-9-6-10-24(30)2)34(37)36-33(35(38)39)17-18-41-3/h6,9-10,14-16,19-21,33H,4-5,7-8,11-13,17-18,22-23H2,1-3H3,(H,36,37)(H,38,39)
InChIKeyIRASDIJLXNUESS-UHFFFAOYSA-N
MW573.80 g/mol
LogP7.54
Rot. Bonds14

About 2-[[4-[(3-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[(3-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20623441) has the molecular formula C35H43NO4S and a molecular weight of 573.80 g/mol. Its IUPAC name is 2-[[4-[(3-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[(3-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID20623441
Molecular FormulaC35H43NO4S
Molecular Weight573.80 g/mol
Exact Mass573.29
IUPAC Name2-[[4-[(3-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCCc1cc2c(cc1COCc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c3ccccc3C)c1)CCCC2
InChIInChI=1S/C35H43NO4S/c1-4-5-11-28-20-26-12-7-8-13-27(26)21-29(28)23-40-22-25-15-16-31(32(19-25)30-14-9-6-10-24(30)2)34(37)36-33(35(38)39)17-18-41-3/h6,9-10,14-16,19-21,33H,4-5,7-8,11-13,17-18,22-23H2,1-3H3,(H,36,37)(H,38,39)
InChIKeyIRASDIJLXNUESS-UHFFFAOYSA-N
XLogP7.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.80
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[(3-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[[2-(hydroxymethyl)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948761
2-[[4-[[2-(hydroxymethyl)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014197
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
2-[[4-[(2-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014187
2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014191
CID 70226529
CID 70226529
2-[[2-(2-methylphenyl)-4-(thiophen-2-ylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70222963
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282028
lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014216
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281786
2-[[4-[[2-ethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623336
(2S)-2-[[4-[[(1R)-2-ethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948601

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-[(3-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20623441) is 2-[[4-[(3-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-[(3-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-[(3-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CCCCc1cc2c(cc1COCc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c3ccccc3C)c1)CCCC2.
What is the InChIKey of 2-[[4-[(3-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is IRASDIJLXNUESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43NO4S/c1-4-5-11-28-20-26-12-7-8-13-27(26)21-29(28)23-40-22-25-15-16-31(32(19-25)30-14-9-6-10-24(30)2)34(37)36-33(35(38)39)17-18-41-3/h6,9-10,14-16,19-21,33H,4-5,7-8,11-13,17-18,22-23H2,1-3H3,(H,36,37)(H,38,39).
What are the key properties of 2-[[4-[(3-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-[(3-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 573.80 g/mol, XLogP of 7.54, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20623441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).