(2S)-1-[(2S)-2-[[(1R)-1-carboxy-2-(2,3-dihydro-1H-inden-2-ylsulfanyl)ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C20H26N2O5S — CID 70385864

About (2S)-1-[(2S)-2-[[(1R)-1-carboxy-2-(2,3-dihydro-1H-inden-2-ylsulfanyl)ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(1R)-1-carboxy-2-(2,3-dihydro-1H-inden-2-ylsulfanyl)ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70385864) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(1R)-1-carboxy-2-(2,3-dihydro-1H-inden-2-ylsulfanyl)ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(1R)-1-carboxy-2-(2,3-dihydro-1H-inden-2-ylsulfanyl)ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 70385864
• Molecular Formula: C20H26N2O5S
• Molecular Weight: 406.50 g/mol
• Exact Mass: 406.16
• IUPAC Name: (2S)-1-[(2S)-2-[[(1R)-1-carboxy-2-(2,3-dihydro-1H-inden-2-ylsulfanyl)ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: C[C@H](N[C@@H](CSC1Cc2ccccc2C1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C20H26N2O5S/c1-12(18(23)22-8-4-7-17(22)20(26)27)21-16(19(24)25)11-28-15-9-13-5-2-3-6-14(13)10-15/h2-3,5-6,12,15-17,21H,4,7-11H2,1H3,(H,24,25)(H,26,27)/t12-,16-,17-/m0/s1
• InChIKey: XXZSVFRDDOQFAE-ZLIFDBKOSA-N
• XLogP: 1.39
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.50
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(1R)-1-carboxy-2-(2,3-dihydro-1H-inden-2-ylsulfanyl)ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(1R)-1-carboxy-2-(2,3-dihydro-1H-inden-2-ylsulfanyl)ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 70385864) is (2S)-1-[(2S)-2-[[(1R)-1-carboxy-2-(2,3-dihydro-1H-inden-2-ylsulfanyl)ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(1R)-1-carboxy-2-(2,3-dihydro-1H-inden-2-ylsulfanyl)ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(1R)-1-carboxy-2-(2,3-dihydro-1H-inden-2-ylsulfanyl)ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](N[C@@H](CSC1Cc2ccccc2C1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(1R)-1-carboxy-2-(2,3-dihydro-1H-inden-2-ylsulfanyl)ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is XXZSVFRDDOQFAE-ZLIFDBKOSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-12(18(23)22-8-4-7-17(22)20(26)27)21-16(19(24)25)11-28-15-9-13-5-2-3-6-14(13)10-15/h2-3,5-6,12,15-17,21H,4,7-11H2,1H3,(H,24,25)(H,26,27)/t12-,16-,17-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(1R)-1-carboxy-2-(2,3-dihydro-1H-inden-2-ylsulfanyl)ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[(1R)-1-carboxy-2-(2,3-dihydro-1H-inden-2-ylsulfanyl)ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 406.50 g/mol, XLogP of 1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(1R)-1-carboxy-2-(2,3-dihydro-1H-inden-2-ylsulfanyl)ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70385864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).