[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 4-methylbenzenesulfonate

C27H31NO5S — CID 57403229

IUPAC[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(CN(Cc2ccccc2)C(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C27H31NO5S/c1-21-15-17-24(18-16-21)34(30,31)33-25(23-13-9-6-10-14-23)20-28(26(29)32-27(2,3)4)19-22-11-7-5-8-12-22/h5-18,25H,19-20H2,1-4H3
InChIKeyZEYYHKDHFZDSEB-UHFFFAOYSA-N
MW481.61 g/mol
LogP5.88
Rot. Bonds8

About [2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 4-methylbenzenesulfonate

[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 4-methylbenzenesulfonate (PubChem CID 57403229) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is [2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 4-methylbenzenesulfonate
PubChem CID57403229
Molecular FormulaC27H31NO5S
Molecular Weight481.61 g/mol
Exact Mass481.19
IUPAC Name[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(CN(Cc2ccccc2)C(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C27H31NO5S/c1-21-15-17-24(18-16-21)34(30,31)33-25(23-13-9-6-10-14-23)20-28(26(29)32-27(2,3)4)19-22-11-7-5-8-12-22/h5-18,25H,19-20H2,1-4H3
InChIKeyZEYYHKDHFZDSEB-UHFFFAOYSA-N
XLogP5.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.61
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 4-methylbenzenesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 4-methylbenzenesulfonate (CID 57403229) is [2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(CN(Cc2ccccc2)C(=O)OC(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of [2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 4-methylbenzenesulfonate?
The InChIKey is ZEYYHKDHFZDSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-21-15-17-24(18-16-21)34(30,31)33-25(23-13-9-6-10-14-23)20-28(26(29)32-27(2,3)4)19-22-11-7-5-8-12-22/h5-18,25H,19-20H2,1-4H3.
What are the key properties of [2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 4-methylbenzenesulfonate?
[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 4-methylbenzenesulfonate has a molecular weight of 481.61 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 57403229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).