tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C27H37N3O5S — CID 18058140

About tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18058140) has the molecular formula C27H37N3O5S and a molecular weight of 515.68 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18058140
• Molecular Formula: C27H37N3O5S
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.25
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: Cc1ccccc1NC(=O)C(c1ccccc1O)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C27H37N3O5S/c1-17-12-8-10-14-19(17)28-23(32)22(18-13-9-11-15-21(18)31)30(26(2,3)4)24(33)20(16-36)29-25(34)35-27(5,6)7/h8-15,20,22,31,36H,16H2,1-7H3,(H,28,32)(H,29,34)
• InChIKey: ZBJOJCWFNQAAQP-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 107.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18058140) is tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is Cc1ccccc1NC(=O)C(c1ccccc1O)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is ZBJOJCWFNQAAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5S/c1-17-12-8-10-14-19(17)28-23(32)22(18-13-9-11-15-21(18)31)30(26(2,3)4)24(33)20(16-36)29-25(34)35-27(5,6)7/h8-15,20,22,31,36H,16H2,1-7H3,(H,28,32)(H,29,34).

What are the key properties of tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 515.68 g/mol, XLogP of 4.83, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18058140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).