[4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate

C18H29NO4S — CID 7350069

IUPAC[4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate
SMILESCCCCCC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)[C@H](C)CC
InChIInChI=1S/C18H29NO4S/c1-5-7-8-9-18(20)19(15(3)6-2)14-16-10-12-17(13-11-16)23-24(4,21)22/h10-13,15H,5-9,14H2,1-4H3/t15-/m1/s1
InChIKeyWMVJTLFURDLYLE-OAHLLOKOSA-N
MW355.50 g/mol
LogP3.73
Rot. Bonds10

About [4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate

[4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate (PubChem CID 7350069) has the molecular formula C18H29NO4S and a molecular weight of 355.50 g/mol. Its IUPAC name is [4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate
PubChem CID7350069
Molecular FormulaC18H29NO4S
Molecular Weight355.50 g/mol
Exact Mass355.18
IUPAC Name[4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate
SMILESCCCCCC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)[C@H](C)CC
InChIInChI=1S/C18H29NO4S/c1-5-7-8-9-18(20)19(15(3)6-2)14-16-10-12-17(13-11-16)23-24(4,21)22/h10-13,15H,5-9,14H2,1-4H3/t15-/m1/s1
InChIKeyWMVJTLFURDLYLE-OAHLLOKOSA-N
XLogP3.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 53.73
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 [4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate 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

[4-[[[(2R)-butan-2-yl]-heptanoylamino]methyl]phenyl] ethanesulfonate
CID 7439298
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate
CID 3453329
ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7414276
[4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate
CID 7419070
[4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776013
[4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate
CID 3295436
[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate
CID 5040701
[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
CID 3602484
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 4197524
[5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 4259556
[3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775495
[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate
CID 98397331

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate (CID 7350069) is [4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate is CCCCCC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)[C@H](C)CC.
What is the InChIKey of [4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate?
The InChIKey is WMVJTLFURDLYLE-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H29NO4S/c1-5-7-8-9-18(20)19(15(3)6-2)14-16-10-12-17(13-11-16)23-24(4,21)22/h10-13,15H,5-9,14H2,1-4H3/t15-/m1/s1.
What are the key properties of [4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate?
[4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate has a molecular weight of 355.50 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 7350069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).