tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C24H39N3O6 — CID 18035395

About tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18035395) has the molecular formula C24H39N3O6 and a molecular weight of 465.59 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18035395
• Molecular Formula: C24H39N3O6
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.28
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CCCCNC(=O)C(c1cccc(O)c1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C24H39N3O6/c1-8-9-13-25-20(30)19(16-11-10-12-17(29)14-16)27(23(2,3)4)21(31)18(15-28)26-22(32)33-24(5,6)7/h10-12,14,18-19,28-29H,8-9,13,15H2,1-7H3,(H,25,30)(H,26,32)
• InChIKey: MPUWRLZHFGOIJO-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18035395) is tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCCNC(=O)C(c1cccc(O)c1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is MPUWRLZHFGOIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O6/c1-8-9-13-25-20(30)19(16-11-10-12-17(29)14-16)27(23(2,3)4)21(31)18(15-28)26-22(32)33-24(5,6)7/h10-12,14,18-19,28-29H,8-9,13,15H2,1-7H3,(H,25,30)(H,26,32).

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

tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 465.59 g/mol, XLogP of 2.86, 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-(3-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18035395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).