tert-butyl N-[(2S)-3-hydroxy-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate

C22H29N3O4 — CID 59039001

About tert-butyl N-[(2S)-3-hydroxy-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-hydroxy-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate (PubChem CID 59039001) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-hydroxy-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-hydroxy-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate
• PubChem CID: 59039001
• Molecular Formula: C22H29N3O4
• Molecular Weight: 399.49 g/mol
• Exact Mass: 399.22
• IUPAC Name: tert-butyl N-[(2S)-3-hydroxy-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(O)CNC(=O)Cc1cccc(-c2ccccn2)c1
• InChI: InChI=1S/C22H29N3O4/c1-15(25-21(28)29-22(2,3)4)19(26)14-24-20(27)13-16-8-7-9-17(12-16)18-10-5-6-11-23-18/h5-12,15,19,26H,13-14H2,1-4H3,(H,24,27)(H,25,28)/t15-,19?/m0/s1
• InChIKey: YSWOZJOZZVMBEZ-FUKCDUGKSA-N
• XLogP: 2.68
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.49
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-hydroxy-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-hydroxy-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate (CID 59039001) is tert-butyl N-[(2S)-3-hydroxy-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-hydroxy-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-hydroxy-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(O)CNC(=O)Cc1cccc(-c2ccccn2)c1.

What is the InChIKey of tert-butyl N-[(2S)-3-hydroxy-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate?

The InChIKey is YSWOZJOZZVMBEZ-FUKCDUGKSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-15(25-21(28)29-22(2,3)4)19(26)14-24-20(27)13-16-8-7-9-17(12-16)18-10-5-6-11-23-18/h5-12,15,19,26H,13-14H2,1-4H3,(H,24,27)(H,25,28)/t15-,19?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-hydroxy-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate?

tert-butyl N-[(2S)-3-hydroxy-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate has a molecular weight of 399.49 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-hydroxy-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 59039001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).