methyl (2S)-1-[2-[[(2S)-2-aminopropanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylate

C20H27N3O4 — CID 18602839

About methyl (2S)-1-[2-[[(2S)-2-aminopropanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-[[(2S)-2-aminopropanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 18602839) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is methyl (2S)-1-[2-[[(2S)-2-aminopropanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[2-[[(2S)-2-aminopropanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylate
• PubChem CID: 18602839
• Molecular Formula: C20H27N3O4
• Molecular Weight: 373.45 g/mol
• Exact Mass: 373.20
• IUPAC Name: methyl (2S)-1-[2-[[(2S)-2-aminopropanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CCCN1C(=O)CN(C(=O)[C@H](C)N)C1Cc2ccccc2C1
• InChI: InChI=1S/C20H27N3O4/c1-13(21)19(25)23(16-10-14-6-3-4-7-15(14)11-16)12-18(24)22-9-5-8-17(22)20(26)27-2/h3-4,6-7,13,16-17H,5,8-12,21H2,1-2H3/t13-,17-/m0/s1
• InChIKey: GEIOAWZMIPADEE-GUYCJALGSA-N
• XLogP: 0.49
• TPSA: 92.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.45
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-[[(2S)-2-aminopropanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[2-[[(2S)-2-aminopropanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylate (CID 18602839) is methyl (2S)-1-[2-[[(2S)-2-aminopropanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[2-[[(2S)-2-aminopropanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[2-[[(2S)-2-aminopropanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)CN(C(=O)[C@H](C)N)C1Cc2ccccc2C1.

What is the InChIKey of methyl (2S)-1-[2-[[(2S)-2-aminopropanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylate?

The InChIKey is GEIOAWZMIPADEE-GUYCJALGSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-13(21)19(25)23(16-10-14-6-3-4-7-15(14)11-16)12-18(24)22-9-5-8-17(22)20(26)27-2/h3-4,6-7,13,16-17H,5,8-12,21H2,1-2H3/t13-,17-/m0/s1.

What are the key properties of methyl (2S)-1-[2-[[(2S)-2-aminopropanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylate?

methyl (2S)-1-[2-[[(2S)-2-aminopropanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[2-[[(2S)-2-aminopropanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 18602839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).