[4-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate

C22H30N2O5S — CID 93301942

IUPAC[4-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OS(=O)(=O)c2ccc(OC)cc2)cc1)C(=O)NC(C)C
InChIInChI=1S/C22H30N2O5S/c1-6-17(4)24(22(25)23-16(2)3)15-18-7-9-20(10-8-18)29-30(26,27)21-13-11-19(28-5)12-14-21/h7-14,16-17H,6,15H2,1-5H3,(H,23,25)/t17-/m0/s1
InChIKeyNEKHTMROJAVFPB-KRWDZBQOSA-N
MW434.56 g/mol
LogP4.18
Rot. Bonds9

About [4-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate

[4-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate (PubChem CID 93301942) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is [4-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[4-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
PubChem CID93301942
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name[4-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OS(=O)(=O)c2ccc(OC)cc2)cc1)C(=O)NC(C)C
InChIInChI=1S/C22H30N2O5S/c1-6-17(4)24(22(25)23-16(2)3)15-18-7-9-20(10-8-18)29-30(26,27)21-13-11-19(28-5)12-14-21/h7-14,16-17H,6,15H2,1-5H3,(H,23,25)/t17-/m0/s1
InChIKeyNEKHTMROJAVFPB-KRWDZBQOSA-N
XLogP4.18
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate with MolForge

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Related Compounds

[4-[[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135382
[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301917
[5-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 93302021
[5-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46135402
[4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92516060
[4-[[[(2R)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92516059
[3-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301758
[4-[[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5215856
[4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 3539961
[4-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 7361514
[2-methoxy-5-[[2-methoxyethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135412
[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135198

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [4-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate (CID 93301942) is [4-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [4-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [4-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate is CC[C@H](C)N(Cc1ccc(OS(=O)(=O)c2ccc(OC)cc2)cc1)C(=O)NC(C)C.
What is the InChIKey of [4-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The InChIKey is NEKHTMROJAVFPB-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-6-17(4)24(22(25)23-16(2)3)15-18-7-9-20(10-8-18)29-30(26,27)21-13-11-19(28-5)12-14-21/h7-14,16-17H,6,15H2,1-5H3,(H,23,25)/t17-/m0/s1.
What are the key properties of [4-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
[4-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate has a molecular weight of 434.56 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 93301942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).