4-[4-(benzenesulfinylmethyl)-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid

C30H29NO4S — CID 23017572

IUPAC4-[4-(benzenesulfinylmethyl)-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
SMILESCC(C(=O)Nc1cc(CS(=O)c2ccccc2)ccc1CCCC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C30H29NO4S/c1-21(26-15-7-10-23-9-5-6-14-27(23)26)30(34)31-28-19-22(17-18-24(28)11-8-16-29(32)33)20-36(35)25-12-3-2-4-13-25/h2-7,9-10,12-15,17-19,21H,8,11,16,20H2,1H3,(H,31,34)(H,32,33)
InChIKeyQUAWYSNCZZPEDQ-UHFFFAOYSA-N
MW499.63 g/mol
LogP6.30
Rot. Bonds10

About 4-[4-(benzenesulfinylmethyl)-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid

4-[4-(benzenesulfinylmethyl)-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid (PubChem CID 23017572) has the molecular formula C30H29NO4S and a molecular weight of 499.63 g/mol. Its IUPAC name is 4-[4-(benzenesulfinylmethyl)-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-(benzenesulfinylmethyl)-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
PubChem CID23017572
Molecular FormulaC30H29NO4S
Molecular Weight499.63 g/mol
Exact Mass499.18
IUPAC Name4-[4-(benzenesulfinylmethyl)-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
SMILESCC(C(=O)Nc1cc(CS(=O)c2ccccc2)ccc1CCCC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C30H29NO4S/c1-21(26-15-7-10-23-9-5-6-14-27(23)26)30(34)31-28-19-22(17-18-24(28)11-8-16-29(32)33)20-36(35)25-12-3-2-4-13-25/h2-7,9-10,12-15,17-19,21H,8,11,16,20H2,1H3,(H,31,34)(H,32,33)
InChIKeyQUAWYSNCZZPEDQ-UHFFFAOYSA-N
XLogP6.30
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 91562881
4-[4-fluoro-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 10156574
4-[4-[[(3-methylbenzoyl)amino]methyl]-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 23016966
N-[2-butyl-5-(phenylmethoxymethyl)phenyl]-2-naphthalen-1-ylpropanamide
CID 142214275
4-[3-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 174471581
4-[4-[[2-(2-naphthalen-1-ylpropanoylamino)phenyl]methoxy]phenyl]butanoic acid
CID 174458881
N-[5-ethynyl-2-(4-oxobutyl)phenyl]-2-naphthalen-1-ylpropanamide
CID 142116711
N-[2-benzyl-5-[(2-chloro-5-methylphenoxy)methyl]phenyl]-2-naphthalen-1-ylpropanamide
CID 141063789
3-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-[(2-phenylhydrazinyl)methyl]phenyl]propanoic acid
CID 151684128
[2-(diethylamino)-2-oxoethyl] 4-[4-isocyano-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoate
CID 20747681
2-[[2-(2-naphthalen-1-ylpropanoylamino)-4-(pyridin-3-yloxymethyl)phenyl]methyl]benzoic acid
CID 23017064
10-[[2-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]cyclodeca-1,3,5,7,9-pentaene-1-carboxylic acid
CID 163426192

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfinylmethyl)-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid?
The IUPAC name of 4-[4-(benzenesulfinylmethyl)-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid (CID 23017572) is 4-[4-(benzenesulfinylmethyl)-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid.
What is the SMILES notation for 4-[4-(benzenesulfinylmethyl)-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid?
The canonical SMILES for 4-[4-(benzenesulfinylmethyl)-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid is CC(C(=O)Nc1cc(CS(=O)c2ccccc2)ccc1CCCC(=O)O)c1cccc2ccccc12.
What is the InChIKey of 4-[4-(benzenesulfinylmethyl)-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid?
The InChIKey is QUAWYSNCZZPEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO4S/c1-21(26-15-7-10-23-9-5-6-14-27(23)26)30(34)31-28-19-22(17-18-24(28)11-8-16-29(32)33)20-36(35)25-12-3-2-4-13-25/h2-7,9-10,12-15,17-19,21H,8,11,16,20H2,1H3,(H,31,34)(H,32,33).
What are the key properties of 4-[4-(benzenesulfinylmethyl)-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid?
4-[4-(benzenesulfinylmethyl)-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid has a molecular weight of 499.63 g/mol, XLogP of 6.30, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfinylmethyl)-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid is sourced from PubChem (CID 23017572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).