tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate

C31H39N3O6 — CID 174399195

About tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate

tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate (PubChem CID 174399195) has the molecular formula C31H39N3O6 and a molecular weight of 549.67 g/mol. Its IUPAC name is tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate
• PubChem CID: 174399195
• Molecular Formula: C31H39N3O6
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.28
• IUPAC Name: tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate
• SMILES: CC(C)CN(CC(O)C(=O)OC(C)(C)C)C(=O)NC(O)(Cc1ccc(-c2cccc3ccccc23)cc1)C(N)=O
• InChI: InChI=1S/C31H39N3O6/c1-20(2)18-34(19-26(35)27(36)40-30(3,4)5)29(38)33-31(39,28(32)37)17-21-13-15-23(16-14-21)25-12-8-10-22-9-6-7-11-24(22)25/h6-16,20,26,35,39H,17-19H2,1-5H3,(H2,32,37)(H,33,38)
• InChIKey: HURKFHDUCPYTFD-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 142.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate?

The IUPAC name of tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate (CID 174399195) is tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate.

What is the SMILES notation for tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate?

The canonical SMILES for tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate is CC(C)CN(CC(O)C(=O)OC(C)(C)C)C(=O)NC(O)(Cc1ccc(-c2cccc3ccccc23)cc1)C(N)=O.

What is the InChIKey of tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate?

The InChIKey is HURKFHDUCPYTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O6/c1-20(2)18-34(19-26(35)27(36)40-30(3,4)5)29(38)33-31(39,28(32)37)17-21-13-15-23(16-14-21)25-12-8-10-22-9-6-7-11-24(22)25/h6-16,20,26,35,39H,17-19H2,1-5H3,(H2,32,37)(H,33,38).

What are the key properties of tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate?

tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate has a molecular weight of 549.67 g/mol, XLogP of 3.59, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate is sourced from PubChem (CID 174399195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).