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

C21H27NO5S — CID 7356679

IUPAC[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCC[C@H](C)N(Cc1cccc(OS(=O)(=O)CC)c1)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H27NO5S/c1-5-16(3)22(21(23)18-10-12-19(26-4)13-11-18)15-17-8-7-9-20(14-17)27-28(24,25)6-2/h7-14,16H,5-6,15H2,1-4H3/t16-/m0/s1
InChIKeyIMCSKANYAKOYAY-INIZCTEOSA-N
MW405.52 g/mol
LogP3.86
Rot. Bonds9

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

[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 7356679) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is [3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID7356679
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCC[C@H](C)N(Cc1cccc(OS(=O)(=O)CC)c1)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H27NO5S/c1-5-16(3)22(21(23)18-10-12-19(26-4)13-11-18)15-17-8-7-9-20(14-17)27-28(24,25)6-2/h7-14,16H,5-6,15H2,1-4H3/t16-/m0/s1
InChIKeyIMCSKANYAKOYAY-INIZCTEOSA-N
XLogP3.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7494977
[3-[[[(2S)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 93110705
[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
[4-[[[(2R)-butan-2-yl]-(naphthalene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7499303
[3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7127098
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301845
[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301761
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3361410
[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-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301758

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate (CID 7356679) is [3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate is CC[C@H](C)N(Cc1cccc(OS(=O)(=O)CC)c1)C(=O)c1ccc(OC)cc1.
What is the InChIKey of [3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is IMCSKANYAKOYAY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-5-16(3)22(21(23)18-10-12-19(26-4)13-11-18)15-17-8-7-9-20(14-17)27-28(24,25)6-2/h7-14,16H,5-6,15H2,1-4H3/t16-/m0/s1.
What are the key properties of [3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate?
[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 405.52 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 7356679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).