Tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate

C₁₈H₂₂N₄O₃ — CID 110677846

About Tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate

Tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate (PubChem CID 110677846) has the molecular formula C₁₈H₂₂N₄O₃ and a molecular weight of 342.40 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
• PubChem CID: 110677846
• Molecular Formula: C₁₈H₂₂N₄O₃
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.17
• IUPAC Name: tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ncccn1
• InChI: InChI=1S/C18H22N4O3/c1-18(2,3)25-17(24)21-14(12-13-8-5-4-6-9-13)15(23)22-16-19-10-7-11-20-16/h4-11,14H,12H2,1-3H3,(H,21,24)(H,19,20,22,23)/t14-/m0/s1
• InChIKey: OAXHCFRTCKNHAC-AWEZNQCLSA-N
• XLogP: 2.55
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.40
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate?

The IUPAC name of Tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate (CID 110677846) is tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate.

What is the SMILES notation for Tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate?

The canonical SMILES for Tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ncccn1.

What is the InChIKey of Tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate?

The InChIKey is OAXHCFRTCKNHAC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-18(2,3)25-17(24)21-14(12-13-8-5-4-6-9-13)15(23)22-16-19-10-7-11-20-16/h4-11,14H,12H2,1-3H3,(H,21,24)(H,19,20,22,23)/t14-/m0/s1.

What are the key properties of Tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate?

Tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate has a molecular weight of 342.40 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate is sourced from PubChem (CID 110677846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 110677846 — identifiers, structure, computed properties (public domain)

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