tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C25H41N3O5S — CID 18058300

About tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18058300) has the molecular formula C25H41N3O5S and a molecular weight of 495.69 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18058300
• Molecular Formula: C25H41N3O5S
• Molecular Weight: 495.69 g/mol
• Exact Mass: 495.28
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CCCCNC(=O)C(c1cccc(C)c1O)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C25H41N3O5S/c1-9-10-14-26-21(30)19(17-13-11-12-16(2)20(17)29)28(24(3,4)5)22(31)18(15-34)27-23(32)33-25(6,7)8/h11-13,18-19,29,34H,9-10,14-15H2,1-8H3,(H,26,30)(H,27,32)
• InChIKey: VHMMGTPUXIUSGY-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 107.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.69
LogP ≤ 5	4.11
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': 'Aliphatic_long_chain', '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-[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18058300) is tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCCCNC(=O)C(c1cccc(C)c1O)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-[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is VHMMGTPUXIUSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O5S/c1-9-10-14-26-21(30)19(17-13-11-12-16(2)20(17)29)28(24(3,4)5)22(31)18(15-34)27-23(32)33-25(6,7)8/h11-13,18-19,29,34H,9-10,14-15H2,1-8H3,(H,26,30)(H,27,32).

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

tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 495.69 g/mol, XLogP of 4.11, 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-[tert-butyl-[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18058300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).