[4-[[2-methylpropyl(2-phenylbutanoyl)amino]methyl]phenyl] ethanesulfonate

C23H31NO4S — CID 3368033

IUPAC[4-[[2-methylpropyl(2-phenylbutanoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCC(C(=O)N(Cc1ccc(OS(=O)(=O)CC)cc1)CC(C)C)c1ccccc1
InChIInChI=1S/C23H31NO4S/c1-5-22(20-10-8-7-9-11-20)23(25)24(16-18(3)4)17-19-12-14-21(15-13-19)28-29(26,27)6-2/h7-15,18,22H,5-6,16-17H2,1-4H3
InChIKeyBJYZKOGMFNZJTF-UHFFFAOYSA-N
MW417.57 g/mol
LogP4.59
Rot. Bonds10

About [4-[[2-methylpropyl(2-phenylbutanoyl)amino]methyl]phenyl] ethanesulfonate

[4-[[2-methylpropyl(2-phenylbutanoyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 3368033) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is [4-[[2-methylpropyl(2-phenylbutanoyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[2-methylpropyl(2-phenylbutanoyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID3368033
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Name[4-[[2-methylpropyl(2-phenylbutanoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCC(C(=O)N(Cc1ccc(OS(=O)(=O)CC)cc1)CC(C)C)c1ccccc1
InChIInChI=1S/C23H31NO4S/c1-5-22(20-10-8-7-9-11-20)23(25)24(16-18(3)4)17-19-12-14-21(15-13-19)28-29(26,27)6-2/h7-15,18,22H,5-6,16-17H2,1-4H3
InChIKeyBJYZKOGMFNZJTF-UHFFFAOYSA-N
XLogP4.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.59
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-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4167850
N,N-bis(2-methylpropyl)-2-phenylbutanamide
CID 4080662
[4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate
CID 4276600
[4-[[2-methoxyethyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] methanesulfonate
CID 93110717
[4-[[2-methylpropyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 7495583
2-[benzyl(2-phenylbutanoyl)amino]acetic acid
CID 120606600
[3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate
CID 4197526
[4-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 3956730
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4054762
[4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate
CID 3906908
[4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 3282352
[3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 4581489

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methylpropyl(2-phenylbutanoyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[2-methylpropyl(2-phenylbutanoyl)amino]methyl]phenyl] ethanesulfonate (CID 3368033) is [4-[[2-methylpropyl(2-phenylbutanoyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[2-methylpropyl(2-phenylbutanoyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[2-methylpropyl(2-phenylbutanoyl)amino]methyl]phenyl] ethanesulfonate is CCC(C(=O)N(Cc1ccc(OS(=O)(=O)CC)cc1)CC(C)C)c1ccccc1.
What is the InChIKey of [4-[[2-methylpropyl(2-phenylbutanoyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is BJYZKOGMFNZJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-5-22(20-10-8-7-9-11-20)23(25)24(16-18(3)4)17-19-12-14-21(15-13-19)28-29(26,27)6-2/h7-15,18,22H,5-6,16-17H2,1-4H3.
What are the key properties of [4-[[2-methylpropyl(2-phenylbutanoyl)amino]methyl]phenyl] ethanesulfonate?
[4-[[2-methylpropyl(2-phenylbutanoyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 417.57 g/mol, XLogP of 4.59, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methylpropyl(2-phenylbutanoyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 3368033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).