[4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate

C21H27NO6S — CID 7237088

IUPAC[4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCC[C@@H](C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H27NO6S/c1-6-15(2)22(14-16-7-9-18(10-8-16)28-29(5,24)25)21(23)17-11-19(26-3)13-20(12-17)27-4/h7-13,15H,6,14H2,1-5H3/t15-/m1/s1
InChIKeyPDFKSPXDZKAIHH-OAHLLOKOSA-N
MW421.52 g/mol
LogP3.48
Rot. Bonds9

About [4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate

[4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 7237088) has the molecular formula C21H27NO6S and a molecular weight of 421.52 g/mol. Its IUPAC name is [4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate
PubChem CID7237088
Molecular FormulaC21H27NO6S
Molecular Weight421.52 g/mol
Exact Mass421.16
IUPAC Name[4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCC[C@@H](C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H27NO6S/c1-6-15(2)22(14-16-7-9-18(10-8-16)28-29(5,24)25)21(23)17-11-19(26-3)13-20(12-17)27-4/h7-13,15H,6,14H2,1-5H3/t15-/m1/s1
InChIKeyPDFKSPXDZKAIHH-OAHLLOKOSA-N
XLogP3.48
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 5003339
[4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7430742
[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4046636
[5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7493449
[4-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 7262435
[4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate
CID 7350069
[4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate
CID 3295436
ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7414276
[4-[[[(2R)-butan-2-yl]-(naphthalene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7499303
[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7356679
[3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7127098
[4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4046632

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate (CID 7237088) is [4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate is CC[C@@H](C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1cc(OC)cc(OC)c1.
What is the InChIKey of [4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is PDFKSPXDZKAIHH-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27NO6S/c1-6-15(2)22(14-16-7-9-18(10-8-16)28-29(5,24)25)21(23)17-11-19(26-3)13-20(12-17)27-4/h7-13,15H,6,14H2,1-5H3/t15-/m1/s1.
What are the key properties of [4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate?
[4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 421.52 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 7237088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).