tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C27H37N3O5S — CID 18057449

About tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18057449) has the molecular formula C27H37N3O5S and a molecular weight of 515.68 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18057449
• Molecular Formula: C27H37N3O5S
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.25
• IUPAC Name: tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)NCc2ccccc2)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)C)c1O
• InChI: InChI=1S/C27H37N3O5S/c1-17(2)30(25(33)21(16-36)29-26(34)35-27(4,5)6)22(20-14-10-11-18(3)23(20)31)24(32)28-15-19-12-8-7-9-13-19/h7-14,17,21-22,31,36H,15-16H2,1-6H3,(H,28,32)(H,29,34)
• InChIKey: GKVBYCCNFIBTRB-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 107.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	4.12
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-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18057449) is tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is Cc1cccc(C(C(=O)NCc2ccccc2)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)C)c1O.

What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is GKVBYCCNFIBTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5S/c1-17(2)30(25(33)21(16-36)29-26(34)35-27(4,5)6)22(20-14-10-11-18(3)23(20)31)24(32)28-15-19-12-8-7-9-13-19/h7-14,17,21-22,31,36H,15-16H2,1-6H3,(H,28,32)(H,29,34).

What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 515.68 g/mol, XLogP of 4.12, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18057449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).