[4-[[[(2R)-butan-2-yl]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate

C16H26N2O4S — CID 93110678

IUPAC[4-[[[(2R)-butan-2-yl]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCC[C@@H](C)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(=O)N(C)C
InChIInChI=1S/C16H26N2O4S/c1-6-13(3)18(16(19)17(4)5)12-14-8-10-15(11-9-14)22-23(20,21)7-2/h8-11,13H,6-7,12H2,1-5H3/t13-/m1/s1
InChIKeyLXQKSMWZVMQNGX-CYBMUJFWSA-N
MW342.46 g/mol
LogP2.70
Rot. Bonds7

About [4-[[[(2R)-butan-2-yl]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate

[4-[[[(2R)-butan-2-yl]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 93110678) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is [4-[[[(2R)-butan-2-yl]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[[(2R)-butan-2-yl]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID93110678
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Name[4-[[[(2R)-butan-2-yl]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCC[C@@H](C)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(=O)N(C)C
InChIInChI=1S/C16H26N2O4S/c1-6-13(3)18(16(19)17(4)5)12-14-8-10-15(11-9-14)22-23(20,21)7-2/h8-11,13H,6-7,12H2,1-5H3/t13-/m1/s1
InChIKeyLXQKSMWZVMQNGX-CYBMUJFWSA-N
XLogP2.70
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.70
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-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate
CID 7419070
[4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 3539961
[4-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 7361514
[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7288483
[4-[[[(2R)-butan-2-yl]-heptanoylamino]methyl]phenyl] ethanesulfonate
CID 7439298
[4-[[[(2S)-butan-2-yl]-(cyclopentanecarbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7411990
[4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 3282352
[4-[[butan-2-yl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3932416
[4-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7410991
[4-[[[(2R)-butan-2-yl]-(naphthalene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7499303
[4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7297333
[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate
CID 5040701

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2R)-butan-2-yl]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[[(2R)-butan-2-yl]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate (CID 93110678) is [4-[[[(2R)-butan-2-yl]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[[(2R)-butan-2-yl]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[[(2R)-butan-2-yl]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate is CC[C@@H](C)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(=O)N(C)C.
What is the InChIKey of [4-[[[(2R)-butan-2-yl]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is LXQKSMWZVMQNGX-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-6-13(3)18(16(19)17(4)5)12-14-8-10-15(11-9-14)22-23(20,21)7-2/h8-11,13H,6-7,12H2,1-5H3/t13-/m1/s1.
What are the key properties of [4-[[[(2R)-butan-2-yl]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate?
[4-[[[(2R)-butan-2-yl]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 342.46 g/mol, XLogP of 2.70, 7 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]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 93110678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).