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

C17H27NO4S — CID 7419070

IUPAC[4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate
SMILESCCCC(=O)N(Cc1ccc(OS(=O)(=O)CC)cc1)[C@H](C)CC
InChIInChI=1S/C17H27NO4S/c1-5-8-17(19)18(14(4)6-2)13-15-9-11-16(12-10-15)22-23(20,21)7-3/h9-12,14H,5-8,13H2,1-4H3/t14-/m1/s1
InChIKeyRMWVXQWBFMDISO-CQSZACIVSA-N
MW341.47 g/mol
LogP3.34
Rot. Bonds9

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

[4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate (PubChem CID 7419070) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is [4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate
PubChem CID7419070
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Name[4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate
SMILESCCCC(=O)N(Cc1ccc(OS(=O)(=O)CC)cc1)[C@H](C)CC
InChIInChI=1S/C17H27NO4S/c1-5-8-17(19)18(14(4)6-2)13-15-9-11-16(12-10-15)22-23(20,21)7-3/h9-12,14H,5-8,13H2,1-4H3/t14-/m1/s1
InChIKeyRMWVXQWBFMDISO-CQSZACIVSA-N
XLogP3.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
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-[[[(2R)-butan-2-yl]-heptanoylamino]methyl]phenyl] ethanesulfonate
CID 7439298
[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate
CID 5040701
[4-[[[(2R)-butan-2-yl]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 93110678
[4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate
CID 7350069
[4-[[butan-2-yl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3932416
[4-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 7361514
[4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 3539961
[4-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7410991
[4-[[[(2S)-butan-2-yl]-(cyclopentanecarbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7411990
[4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 3282352
ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7414276
[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7288483

Frequently Asked Questions

What is the IUPAC name of [4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate (CID 7419070) is [4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate is CCCC(=O)N(Cc1ccc(OS(=O)(=O)CC)cc1)[C@H](C)CC.
What is the InChIKey of [4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate?
The InChIKey is RMWVXQWBFMDISO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-5-8-17(19)18(14(4)6-2)13-15-9-11-16(12-10-15)22-23(20,21)7-3/h9-12,14H,5-8,13H2,1-4H3/t14-/m1/s1.
What are the key properties of [4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate?
[4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate has a molecular weight of 341.47 g/mol, XLogP of 3.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 7419070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).