1-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

C20H28N4O6S — CID 18254859

About 1-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

1-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18254859) has the molecular formula C20H28N4O6S and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18254859
• Molecular Formula: C20H28N4O6S
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.17
• IUPAC Name: 1-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(NC(=O)C(N)CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C20H28N4O6S/c1-11(22-18(27)14(21)10-31)17(26)23-15(9-12-4-6-13(25)7-5-12)19(28)24-8-2-3-16(24)20(29)30/h4-7,11,14-16,25,31H,2-3,8-10,21H2,1H3,(H,22,27)(H,23,26)(H,29,30)
• InChIKey: JIFAPCZRJFGYBI-UHFFFAOYSA-N
• XLogP: -0.74
• TPSA: 162.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	-0.74
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 1-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 18254859) is 1-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is CC(NC(=O)C(N)CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is JIFAPCZRJFGYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O6S/c1-11(22-18(27)14(21)10-31)17(26)23-15(9-12-4-6-13(25)7-5-12)19(28)24-8-2-3-16(24)20(29)30/h4-7,11,14-16,25,31H,2-3,8-10,21H2,1H3,(H,22,27)(H,23,26)(H,29,30).

What are the key properties of 1-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 452.53 g/mol, XLogP of -0.74, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18254859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).