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

C18H27NO4S — CID 7288483

IUPAC[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] ethanesulfonate
SMILESCC[C@@H](C)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(=O)C1CCC1
InChIInChI=1S/C18H27NO4S/c1-4-14(3)19(18(20)16-7-6-8-16)13-15-9-11-17(12-10-15)23-24(21,22)5-2/h9-12,14,16H,4-8,13H2,1-3H3/t14-/m1/s1
InChIKeyBCWNJDIMZCRFGV-CQSZACIVSA-N
MW353.48 g/mol
LogP3.34
Rot. Bonds8

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

[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 7288483) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is [4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID7288483
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] ethanesulfonate
SMILESCC[C@@H](C)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(=O)C1CCC1
InChIInChI=1S/C18H27NO4S/c1-4-14(3)19(18(20)16-7-6-8-16)13-15-9-11-17(12-10-15)23-24(21,22)5-2/h9-12,14,16H,4-8,13H2,1-3H3/t14-/m1/s1
InChIKeyBCWNJDIMZCRFGV-CQSZACIVSA-N
XLogP3.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.34
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-[[[(2S)-butan-2-yl]-(cyclopentanecarbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7411990
[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301917
[4-[[[(2R)-butan-2-yl]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 93110678
[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
[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135198
[4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 3282352
[4-[[[(2R)-butan-2-yl]-heptanoylamino]methyl]phenyl] ethanesulfonate
CID 7439298
[4-[[[(2R)-butan-2-yl]-(naphthalene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7499303
[4-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7410991
[4-[[butan-2-yl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3932416

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] ethanesulfonate (CID 7288483) is [4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] ethanesulfonate is CC[C@@H](C)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(=O)C1CCC1.
What is the InChIKey of [4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is BCWNJDIMZCRFGV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-4-14(3)19(18(20)16-7-6-8-16)13-15-9-11-17(12-10-15)23-24(21,22)5-2/h9-12,14,16H,4-8,13H2,1-3H3/t14-/m1/s1.
What are the key properties of [4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] ethanesulfonate?
[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 353.48 g/mol, XLogP of 3.34, 8 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]-(cyclobutanecarbonyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 7288483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).