tert-butyl N-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-N-(4-pyridin-4-ylphenyl)carbamate

C29H35N3O4 — CID 69081403

About tert-butyl N-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-N-(4-pyridin-4-ylphenyl)carbamate

tert-butyl N-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-N-(4-pyridin-4-ylphenyl)carbamate (PubChem CID 69081403) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-N-(4-pyridin-4-ylphenyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-N-(4-pyridin-4-ylphenyl)carbamate
• PubChem CID: 69081403
• Molecular Formula: C29H35N3O4
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.26
• IUPAC Name: tert-butyl N-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-N-(4-pyridin-4-ylphenyl)carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)[C@H](N)Cc1ccc(OC(C)(C)C)cc1)c1ccc(-c2ccncc2)cc1
• InChI: InChI=1S/C29H35N3O4/c1-28(2,3)35-24-13-7-20(8-14-24)19-25(30)26(33)32(27(34)36-29(4,5)6)23-11-9-21(10-12-23)22-15-17-31-18-16-22/h7-18,25H,19,30H2,1-6H3/t25-/m1/s1
• InChIKey: JKMYHMINGLAMAM-RUZDIDTESA-N
• XLogP: 5.76
• TPSA: 94.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-N-(4-pyridin-4-ylphenyl)carbamate?

The IUPAC name of tert-butyl N-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-N-(4-pyridin-4-ylphenyl)carbamate (CID 69081403) is tert-butyl N-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-N-(4-pyridin-4-ylphenyl)carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-N-(4-pyridin-4-ylphenyl)carbamate?

The canonical SMILES for tert-butyl N-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-N-(4-pyridin-4-ylphenyl)carbamate is CC(C)(C)OC(=O)N(C(=O)[C@H](N)Cc1ccc(OC(C)(C)C)cc1)c1ccc(-c2ccncc2)cc1.

What is the InChIKey of tert-butyl N-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-N-(4-pyridin-4-ylphenyl)carbamate?

The InChIKey is JKMYHMINGLAMAM-RUZDIDTESA-N. The full InChI is InChI=1S/C29H35N3O4/c1-28(2,3)35-24-13-7-20(8-14-24)19-25(30)26(33)32(27(34)36-29(4,5)6)23-11-9-21(10-12-23)22-15-17-31-18-16-22/h7-18,25H,19,30H2,1-6H3/t25-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-N-(4-pyridin-4-ylphenyl)carbamate?

tert-butyl N-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-N-(4-pyridin-4-ylphenyl)carbamate has a molecular weight of 489.62 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-N-(4-pyridin-4-ylphenyl)carbamate is sourced from PubChem (CID 69081403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).