(2S)-2-[[[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid

C21H24N2O5 — CID 124695977

About (2S)-2-[[[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid

(2S)-2-[[[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 124695977) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (2S)-2-[[[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
• PubChem CID: 124695977
• Molecular Formula: C21H24N2O5
• Molecular Weight: 384.43 g/mol
• Exact Mass: 384.17
• IUPAC Name: (2S)-2-[[[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
• SMILES: Cc1cccc(C[C@@H](CNC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)C(=O)O)c1
• InChI: InChI=1S/C21H24N2O5/c1-14-4-2-5-15(8-14)9-16(21(26)27)11-22-20(25)17-10-19(24)23(12-17)13-18-6-3-7-28-18/h2-8,16-17H,9-13H2,1H3,(H,22,25)(H,26,27)/t16-,17+/m0/s1
• InChIKey: MEJXTFVTYVGEFM-DLBZAZTESA-N
• XLogP: 2.00
• TPSA: 99.85 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	384.43
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid (CID 124695977) is (2S)-2-[[[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid is Cc1cccc(C[C@@H](CNC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)C(=O)O)c1.

What is the InChIKey of (2S)-2-[[[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?

The InChIKey is MEJXTFVTYVGEFM-DLBZAZTESA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14-4-2-5-15(8-14)9-16(21(26)27)11-22-20(25)17-10-19(24)23(12-17)13-18-6-3-7-28-18/h2-8,16-17H,9-13H2,1H3,(H,22,25)(H,26,27)/t16-,17+/m0/s1.

What are the key properties of (2S)-2-[[[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?

(2S)-2-[[[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 384.43 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 124695977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).