[4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate

C22H29NO4S — CID 4276600

IUPAC[4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate
SMILESCCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)C(CC)c1ccccc1
InChIInChI=1S/C22H29NO4S/c1-4-6-16-23(22(24)21(5-2)19-10-8-7-9-11-19)17-18-12-14-20(15-13-18)27-28(3,25)26/h7-15,21H,4-6,16-17H2,1-3H3
InChIKeyAENYLSWLYMILTD-UHFFFAOYSA-N
MW403.54 g/mol
LogP4.35
Rot. Bonds10

About [4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate

[4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 4276600) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is [4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate
PubChem CID4276600
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name[4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate
SMILESCCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)C(CC)c1ccccc1
InChIInChI=1S/C22H29NO4S/c1-4-6-16-23(22(24)21(5-2)19-10-8-7-9-11-19)17-18-12-14-20(15-13-18)27-28(3,25)26/h7-15,21H,4-6,16-17H2,1-3H3
InChIKeyAENYLSWLYMILTD-UHFFFAOYSA-N
XLogP4.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[2-methoxyethyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] methanesulfonate
CID 93110717
[4-[[butyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] methanesulfonate
CID 3479508
[4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7237988
[4-[[2-methylpropyl(2-phenylbutanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3368033
[4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4264061
[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
CID 3602484
[4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4167850
[4-[[butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3929738
[4-[[butyl-(3-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4283471
2-[4-[[2-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774123
[4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42776962
[4-[[butyl-[(4-ethoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 5179532

Frequently Asked Questions

What is the IUPAC name of [4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate (CID 4276600) is [4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate is CCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)C(CC)c1ccccc1.
What is the InChIKey of [4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is AENYLSWLYMILTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-4-6-16-23(22(24)21(5-2)19-10-8-7-9-11-19)17-18-12-14-20(15-13-18)27-28(3,25)26/h7-15,21H,4-6,16-17H2,1-3H3.
What are the key properties of [4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate?
[4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 403.54 g/mol, XLogP of 4.35, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4276600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).