2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetic acid

C13H22N4O5S2 — CID 18260159

About 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetic acid

2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetic acid (PubChem CID 18260159) has the molecular formula C13H22N4O5S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
• PubChem CID: 18260159
• Molecular Formula: C13H22N4O5S2
• Molecular Weight: 378.48 g/mol
• Exact Mass: 378.10
• IUPAC Name: 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
• SMILES: NC(CS)C(=O)N1CCCC1C(=O)NC(CS)C(=O)NCC(=O)O
• InChI: InChI=1S/C13H22N4O5S2/c14-7(5-23)13(22)17-3-1-2-9(17)12(21)16-8(6-24)11(20)15-4-10(18)19/h7-9,23-24H,1-6,14H2,(H,15,20)(H,16,21)(H,18,19)
• InChIKey: UONYDCRJOOKGHP-UHFFFAOYSA-N
• XLogP: -2.15
• TPSA: 141.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.48
LogP ≤ 5	-2.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetic acid (CID 18260159) is 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetic acid is NC(CS)C(=O)N1CCCC1C(=O)NC(CS)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?

The InChIKey is UONYDCRJOOKGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O5S2/c14-7(5-23)13(22)17-3-1-2-9(17)12(21)16-8(6-24)11(20)15-4-10(18)19/h7-9,23-24H,1-6,14H2,(H,15,20)(H,16,21)(H,18,19).

What are the key properties of 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?

2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetic acid has a molecular weight of 378.48 g/mol, XLogP of -2.15, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 18260159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).