methyl (2R,3S)-3-[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoate

C21H24N2O5 — CID 100900759

About methyl (2R,3S)-3-[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoate

methyl (2R,3S)-3-[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoate (PubChem CID 100900759) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is methyl (2R,3S)-3-[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2R,3S)-3-[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoate
• PubChem CID: 100900759
• Molecular Formula: C21H24N2O5
• Molecular Weight: 384.43 g/mol
• Exact Mass: 384.17
• IUPAC Name: methyl (2R,3S)-3-[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoate
• SMILES: COC(=O)[C@H](C)[C@H](NC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)c1ccccc1
• InChI: InChI=1S/C21H24N2O5/c1-14(21(26)27-2)19(15-7-4-3-5-8-15)22-20(25)16-11-18(24)23(12-16)13-17-9-6-10-28-17/h3-10,14,16,19H,11-13H2,1-2H3,(H,22,25)/t14-,16+,19+/m1/s1
• InChIKey: HKMCAEPZWNMORZ-ALKREAHSSA-N
• XLogP: 2.29
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.43
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl (2R,3S)-3-[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoate (CID 100900759) is methyl (2R,3S)-3-[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoate.

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

The canonical SMILES for methyl (2R,3S)-3-[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoate is COC(=O)[C@H](C)[C@H](NC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)c1ccccc1.

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

The InChIKey is HKMCAEPZWNMORZ-ALKREAHSSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14(21(26)27-2)19(15-7-4-3-5-8-15)22-20(25)16-11-18(24)23(12-16)13-17-9-6-10-28-17/h3-10,14,16,19H,11-13H2,1-2H3,(H,22,25)/t14-,16+,19+/m1/s1.

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

methyl (2R,3S)-3-[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoate has a molecular weight of 384.43 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S)-3-[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 100900759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).