(2R)-2-[[(4S)-4-carboxy-4-[[4-[iodo(prop-2-ynyl)amino]benzoyl]amino]butanoyl]amino]pentanedioic acid

C20H22IN3O8 — CID 122500428

About (2R)-2-[[(4S)-4-carboxy-4-[[4-[iodo(prop-2-ynyl)amino]benzoyl]amino]butanoyl]amino]pentanedioic acid

(2R)-2-[[(4S)-4-carboxy-4-[[4-[iodo(prop-2-ynyl)amino]benzoyl]amino]butanoyl]amino]pentanedioic acid (PubChem CID 122500428) has the molecular formula C20H22IN3O8 and a molecular weight of 559.31 g/mol. Its IUPAC name is (2R)-2-[[(4S)-4-carboxy-4-[[4-[iodo(prop-2-ynyl)amino]benzoyl]amino]butanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(4S)-4-carboxy-4-[[4-[iodo(prop-2-ynyl)amino]benzoyl]amino]butanoyl]amino]pentanedioic acid
• PubChem CID: 122500428
• Molecular Formula: C20H22IN3O8
• Molecular Weight: 559.31 g/mol
• Exact Mass: 559.05
• IUPAC Name: (2R)-2-[[(4S)-4-carboxy-4-[[4-[iodo(prop-2-ynyl)amino]benzoyl]amino]butanoyl]amino]pentanedioic acid
• SMILES: C#CCN(I)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C20H22IN3O8/c1-2-11-24(21)13-5-3-12(4-6-13)18(28)23-15(20(31)32)7-9-16(25)22-14(19(29)30)8-10-17(26)27/h1,3-6,14-15H,7-11H2,(H,22,25)(H,23,28)(H,26,27)(H,29,30)(H,31,32)/t14-,15+/m1/s1
• InChIKey: LMBMLKOUCWBYQV-CABCVRRESA-N
• XLogP: 0.87
• TPSA: 173.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.31
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(4S)-4-carboxy-4-[[4-[iodo(prop-2-ynyl)amino]benzoyl]amino]butanoyl]amino]pentanedioic acid?

The IUPAC name of (2R)-2-[[(4S)-4-carboxy-4-[[4-[iodo(prop-2-ynyl)amino]benzoyl]amino]butanoyl]amino]pentanedioic acid (CID 122500428) is (2R)-2-[[(4S)-4-carboxy-4-[[4-[iodo(prop-2-ynyl)amino]benzoyl]amino]butanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2R)-2-[[(4S)-4-carboxy-4-[[4-[iodo(prop-2-ynyl)amino]benzoyl]amino]butanoyl]amino]pentanedioic acid?

The canonical SMILES for (2R)-2-[[(4S)-4-carboxy-4-[[4-[iodo(prop-2-ynyl)amino]benzoyl]amino]butanoyl]amino]pentanedioic acid is C#CCN(I)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1.

What is the InChIKey of (2R)-2-[[(4S)-4-carboxy-4-[[4-[iodo(prop-2-ynyl)amino]benzoyl]amino]butanoyl]amino]pentanedioic acid?

The InChIKey is LMBMLKOUCWBYQV-CABCVRRESA-N. The full InChI is InChI=1S/C20H22IN3O8/c1-2-11-24(21)13-5-3-12(4-6-13)18(28)23-15(20(31)32)7-9-16(25)22-14(19(29)30)8-10-17(26)27/h1,3-6,14-15H,7-11H2,(H,22,25)(H,23,28)(H,26,27)(H,29,30)(H,31,32)/t14-,15+/m1/s1.

What are the key properties of (2R)-2-[[(4S)-4-carboxy-4-[[4-[iodo(prop-2-ynyl)amino]benzoyl]amino]butanoyl]amino]pentanedioic acid?

(2R)-2-[[(4S)-4-carboxy-4-[[4-[iodo(prop-2-ynyl)amino]benzoyl]amino]butanoyl]amino]pentanedioic acid has a molecular weight of 559.31 g/mol, XLogP of 0.87, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(4S)-4-carboxy-4-[[4-[iodo(prop-2-ynyl)amino]benzoyl]amino]butanoyl]amino]pentanedioic acid is sourced from PubChem (CID 122500428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).