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

C22H35N3O7 — CID 18034073

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

tert-butyl N-[3-hydroxy-1-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18034073) has the molecular formula C22H35N3O7 and a molecular weight of 453.54 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-1-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-hydroxy-1-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18034073
• Molecular Formula: C22H35N3O7
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.25
• IUPAC Name: tert-butyl N-[3-hydroxy-1-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)NC(C)C)N(CCO)C(=O)C(CO)NC(=O)OC(C)(C)C)c1O
• InChI: InChI=1S/C22H35N3O7/c1-13(2)23-19(29)17(15-9-7-8-14(3)18(15)28)25(10-11-26)20(30)16(12-27)24-21(31)32-22(4,5)6/h7-9,13,16-17,26-28H,10-12H2,1-6H3,(H,23,29)(H,24,31)
• InChIKey: RLCGFADGUDUIAP-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 148.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-hydroxy-1-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18034073) is tert-butyl N-[3-hydroxy-1-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.

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

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

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

The InChIKey is RLCGFADGUDUIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O7/c1-13(2)23-19(29)17(15-9-7-8-14(3)18(15)28)25(10-11-26)20(30)16(12-27)24-21(31)32-22(4,5)6/h7-9,13,16-17,26-28H,10-12H2,1-6H3,(H,23,29)(H,24,31).

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

tert-butyl N-[3-hydroxy-1-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 453.54 g/mol, XLogP of 0.97, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-hydroxy-1-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18034073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).