(2R)-2-benzyl-3-[[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]propanoic acid

C21H23N3O4 — CID 125153798

About (2R)-2-benzyl-3-[[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]propanoic acid

(2R)-2-benzyl-3-[[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 125153798) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (2R)-2-benzyl-3-[[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-benzyl-3-[[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
• PubChem CID: 125153798
• Molecular Formula: C21H23N3O4
• Molecular Weight: 381.43 g/mol
• Exact Mass: 381.17
• IUPAC Name: (2R)-2-benzyl-3-[[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
• SMILES: O=C(O)[C@@H](CNC(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1)Cc1ccccc1
• InChI: InChI=1S/C21H23N3O4/c25-19-11-17(13-24(19)14-18-8-4-5-9-22-18)20(26)23-12-16(21(27)28)10-15-6-2-1-3-7-15/h1-9,16-17H,10-14H2,(H,23,26)(H,27,28)/t16-,17+/m1/s1
• InChIKey: WRMCMRPBXLZROP-SJORKVTESA-N
• XLogP: 1.49
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.43
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-3-[[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?

The IUPAC name of (2R)-2-benzyl-3-[[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]propanoic acid (CID 125153798) is (2R)-2-benzyl-3-[[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-benzyl-3-[[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-benzyl-3-[[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]propanoic acid is O=C(O)[C@@H](CNC(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1)Cc1ccccc1.

What is the InChIKey of (2R)-2-benzyl-3-[[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?

The InChIKey is WRMCMRPBXLZROP-SJORKVTESA-N. The full InChI is InChI=1S/C21H23N3O4/c25-19-11-17(13-24(19)14-18-8-4-5-9-22-18)20(26)23-12-16(21(27)28)10-15-6-2-1-3-7-15/h1-9,16-17H,10-14H2,(H,23,26)(H,27,28)/t16-,17+/m1/s1.

What are the key properties of (2R)-2-benzyl-3-[[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?

(2R)-2-benzyl-3-[[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 381.43 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-benzyl-3-[[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 125153798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).