2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C31H44N2O4S — CID 20648745

IUPAC2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCCN(CC1CCCCC1)OCc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C31H44N2O4S/c1-4-5-18-33(21-24-12-7-6-8-13-24)37-22-25-15-16-27(28(20-25)26-14-10-9-11-23(26)2)30(34)32-29(31(35)36)17-19-38-3/h9-11,14-16,20,24,29H,4-8,12-13,17-19,21-22H2,1-3H3,(H,32,34)(H,35,36)
InChIKeyGWZJXRGJFACXSW-UHFFFAOYSA-N
MW540.77 g/mol
LogP6.71
Rot. Bonds15

About 2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20648745) has the molecular formula C31H44N2O4S and a molecular weight of 540.77 g/mol. Its IUPAC name is 2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID20648745
Molecular FormulaC31H44N2O4S
Molecular Weight540.77 g/mol
Exact Mass540.30
IUPAC Name2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCCN(CC1CCCCC1)OCc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C31H44N2O4S/c1-4-5-18-33(21-24-12-7-6-8-13-24)37-22-25-15-16-27(28(20-25)26-14-10-9-11-23(26)2)30(34)32-29(31(35)36)17-19-38-3/h9-11,14-16,20,24,29H,4-8,12-13,17-19,21-22H2,1-3H3,(H,32,34)(H,35,36)
InChIKeyGWZJXRGJFACXSW-UHFFFAOYSA-N
XLogP6.71
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.77
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20648744
(2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949166
(2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949028
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948716
lithium;(2S)-2-[[4-[2-[butanoyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173218976
lithium;(2S)-2-[[4-[3-[butyl(cyclohexyl)amino]propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173014471
methyl (2S)-2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70210767
2-[[4-[(1-cyclohexyl-3-methylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014179
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-methylsulfanylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949186
2-[[4-[2-[cyclohexylmethyl(cyclohexyloxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699174
lithium 2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699413
(2S)-2-[[4-[(1-butoxy-1-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70225610

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20648745) is 2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CCCCN(CC1CCCCC1)OCc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1.
What is the InChIKey of 2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is GWZJXRGJFACXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O4S/c1-4-5-18-33(21-24-12-7-6-8-13-24)37-22-25-15-16-27(28(20-25)26-14-10-9-11-23(26)2)30(34)32-29(31(35)36)17-19-38-3/h9-11,14-16,20,24,29H,4-8,12-13,17-19,21-22H2,1-3H3,(H,32,34)(H,35,36).
What are the key properties of 2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 540.77 g/mol, XLogP of 6.71, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20648745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).