[3-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate

C24H33NO4S — CID 7494977

IUPAC[3-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCC[C@H](C)N(Cc1cccc(OS(=O)(=O)CC)c1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H33NO4S/c1-7-18(3)25(23(26)20-12-14-21(15-13-20)24(4,5)6)17-19-10-9-11-22(16-19)29-30(27,28)8-2/h9-16,18H,7-8,17H2,1-6H3/t18-/m0/s1
InChIKeyUYZQOLXJCOGOFG-SFHVURJKSA-N
MW431.60 g/mol
LogP5.15
Rot. Bonds8

About [3-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate

[3-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 7494977) has the molecular formula C24H33NO4S and a molecular weight of 431.60 g/mol. Its IUPAC name is [3-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID7494977
Molecular FormulaC24H33NO4S
Molecular Weight431.60 g/mol
Exact Mass431.21
IUPAC Name[3-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCC[C@H](C)N(Cc1cccc(OS(=O)(=O)CC)c1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H33NO4S/c1-7-18(3)25(23(26)20-12-14-21(15-13-20)24(4,5)6)17-19-10-9-11-22(16-19)29-30(27,28)8-2/h9-16,18H,7-8,17H2,1-6H3/t18-/m0/s1
InChIKeyUYZQOLXJCOGOFG-SFHVURJKSA-N
XLogP5.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 55.15
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

[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7356679
[3-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7249945
[3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7439288
[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-[[[(2S)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 93110705
[3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7127098
[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate
CID 98397331
ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7249251
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3361410
[3-[[[(2R)-butan-2-yl]-(3-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7127160
[4-[[[(2R)-butan-2-yl]-(naphthalene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7499303

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate (CID 7494977) is [3-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate is CC[C@H](C)N(Cc1cccc(OS(=O)(=O)CC)c1)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [3-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is UYZQOLXJCOGOFG-SFHVURJKSA-N. The full InChI is InChI=1S/C24H33NO4S/c1-7-18(3)25(23(26)20-12-14-21(15-13-20)24(4,5)6)17-19-10-9-11-22(16-19)29-30(27,28)8-2/h9-16,18H,7-8,17H2,1-6H3/t18-/m0/s1.
What are the key properties of [3-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate?
[3-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 431.60 g/mol, XLogP of 5.15, 8 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]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 7494977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).