[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate

C25H43NO4S — CID 98397331

IUPAC[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate
SMILESCCCCCCCCCCCC(=O)N(Cc1cccc(OS(=O)(=O)CC)c1)[C@@H](C)CC
InChIInChI=1S/C25H43NO4S/c1-5-8-9-10-11-12-13-14-15-19-25(27)26(22(4)6-2)21-23-17-16-18-24(20-23)30-31(28,29)7-3/h16-18,20,22H,5-15,19,21H2,1-4H3/t22-/m0/s1
InChIKeyOTURSRYIENGUFN-QFIPXVFZSA-N
MW453.69 g/mol
LogP6.46
Rot. Bonds17

About [3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate

[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate (PubChem CID 98397331) has the molecular formula C25H43NO4S and a molecular weight of 453.69 g/mol. Its IUPAC name is [3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate
PubChem CID98397331
Molecular FormulaC25H43NO4S
Molecular Weight453.69 g/mol
Exact Mass453.29
IUPAC Name[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate
SMILESCCCCCCCCCCCC(=O)N(Cc1cccc(OS(=O)(=O)CC)c1)[C@@H](C)CC
InChIInChI=1S/C25H43NO4S/c1-5-8-9-10-11-12-13-14-15-19-25(27)26(22(4)6-2)21-23-17-16-18-24(20-23)30-31(28,29)7-3/h16-18,20,22H,5-15,19,21H2,1-4H3/t22-/m0/s1
InChIKeyOTURSRYIENGUFN-QFIPXVFZSA-N
XLogP6.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.69
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate 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

[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3361410
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate
CID 3453329
[4-[[[(2R)-butan-2-yl]-heptanoylamino]methyl]phenyl] ethanesulfonate
CID 7439298
ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7249251
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 4197524
[3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate
CID 4113115
[3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 4574820
[3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775495
[5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 4259556
[3-[[[(2S)-butan-2-yl]-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 7337640
[3-[[[(2S)-butan-2-yl]-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 7337644
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5169794

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate (CID 98397331) is [3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate is CCCCCCCCCCCC(=O)N(Cc1cccc(OS(=O)(=O)CC)c1)[C@@H](C)CC.
What is the InChIKey of [3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate?
The InChIKey is OTURSRYIENGUFN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H43NO4S/c1-5-8-9-10-11-12-13-14-15-19-25(27)26(22(4)6-2)21-23-17-16-18-24(20-23)30-31(28,29)7-3/h16-18,20,22H,5-15,19,21H2,1-4H3/t22-/m0/s1.
What are the key properties of [3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate?
[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate has a molecular weight of 453.69 g/mol, XLogP of 6.46, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 98397331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).