2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid

C22H31N5O8S — CID 18478629

About 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (PubChem CID 18478629) has the molecular formula C22H31N5O8S and a molecular weight of 525.58 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
• PubChem CID: 18478629
• Molecular Formula: C22H31N5O8S
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.19
• IUPAC Name: 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
• SMILES: NC(=O)CCC(N)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C22H31N5O8S/c23-13(6-8-17(24)28)19(31)27-16(11-36)21(33)26-15(10-12-4-2-1-3-5-12)20(32)25-14(22(34)35)7-9-18(29)30/h1-5,13-16,36H,6-11,23H2,(H2,24,28)(H,25,32)(H,26,33)(H,27,31)(H,29,30)(H,34,35)
• InChIKey: SFTWBGDUTGCJJQ-UHFFFAOYSA-N
• XLogP: -1.84
• TPSA: 231.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (CID 18478629) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is NC(=O)CCC(N)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O.

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

The InChIKey is SFTWBGDUTGCJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O8S/c23-13(6-8-17(24)28)19(31)27-16(11-36)21(33)26-15(10-12-4-2-1-3-5-12)20(32)25-14(22(34)35)7-9-18(29)30/h1-5,13-16,36H,6-11,23H2,(H2,24,28)(H,25,32)(H,26,33)(H,27,31)(H,29,30)(H,34,35).

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

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid has a molecular weight of 525.58 g/mol, XLogP of -1.84, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18478629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).