2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C22H32N6O8S — CID 18479260

About 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18479260) has the molecular formula C22H32N6O8S and a molecular weight of 540.60 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18479260
• Molecular Formula: C22H32N6O8S
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.20
• IUPAC Name: 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: NC(=O)CCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C22H32N6O8S/c23-13(5-7-17(24)30)19(32)26-14(6-8-18(25)31)20(33)28-16(10-37)21(34)27-15(22(35)36)9-11-1-3-12(29)4-2-11/h1-4,13-16,29,37H,5-10,23H2,(H2,24,30)(H2,25,31)(H,26,32)(H,27,34)(H,28,33)(H,35,36)
• InChIKey: MJIGGBXWCRQRGL-UHFFFAOYSA-N
• XLogP: -2.74
• TPSA: 257.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	-2.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18479260) is 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is NC(=O)CCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is MJIGGBXWCRQRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O8S/c23-13(5-7-17(24)30)19(32)26-14(6-8-18(25)31)20(33)28-16(10-37)21(34)27-15(22(35)36)9-11-1-3-12(29)4-2-11/h1-4,13-16,29,37H,5-10,23H2,(H2,24,30)(H2,25,31)(H,26,32)(H,27,34)(H,28,33)(H,35,36).

What are the key properties of 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 540.60 g/mol, XLogP of -2.74, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18479260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).