tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate

C24H37N3O6 — CID 18035213

About tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18035213) has the molecular formula C24H37N3O6 and a molecular weight of 463.58 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18035213
• Molecular Formula: C24H37N3O6
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.27
• IUPAC Name: tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)NC(C)C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C2CC2C)c1O
• InChI: InChI=1S/C24H37N3O6/c1-13(2)25-21(30)19(16-10-8-9-14(3)20(16)29)27(18-11-15(18)4)22(31)17(12-28)26-23(32)33-24(5,6)7/h8-10,13,15,17-19,28-29H,11-12H2,1-7H3,(H,25,30)(H,26,32)
• InChIKey: SANCZJHXGWRTOE-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate (CID 18035213) is tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate is Cc1cccc(C(C(=O)NC(C)C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C2CC2C)c1O.

What is the InChIKey of tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is SANCZJHXGWRTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O6/c1-13(2)25-21(30)19(16-10-8-9-14(3)20(16)29)27(18-11-15(18)4)22(31)17(12-28)26-23(32)33-24(5,6)7/h8-10,13,15,17-19,28-29H,11-12H2,1-7H3,(H,25,30)(H,26,32).

What are the key properties of tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 463.58 g/mol, XLogP of 2.39, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18035213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).