(2S)-2-[[(2S)-1-carboxy-6-[(4-iodophenyl)methylamino]hexan-2-yl]carbamoylamino]pentanedioic acid

C20H28IN3O7 — CID 24953793

About (2S)-2-[[(2S)-1-carboxy-6-[(4-iodophenyl)methylamino]hexan-2-yl]carbamoylamino]pentanedioic acid

(2S)-2-[[(2S)-1-carboxy-6-[(4-iodophenyl)methylamino]hexan-2-yl]carbamoylamino]pentanedioic acid (PubChem CID 24953793) has the molecular formula C20H28IN3O7 and a molecular weight of 549.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-carboxy-6-[(4-iodophenyl)methylamino]hexan-2-yl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-carboxy-6-[(4-iodophenyl)methylamino]hexan-2-yl]carbamoylamino]pentanedioic acid
• PubChem CID: 24953793
• Molecular Formula: C20H28IN3O7
• Molecular Weight: 549.36 g/mol
• Exact Mass: 549.10
• IUPAC Name: (2S)-2-[[(2S)-1-carboxy-6-[(4-iodophenyl)methylamino]hexan-2-yl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccc(I)cc1)CC(=O)O)C(=O)O
• InChI: InChI=1S/C20H28IN3O7/c21-14-6-4-13(5-7-14)12-22-10-2-1-3-15(11-18(27)28)23-20(31)24-16(19(29)30)8-9-17(25)26/h4-7,15-16,22H,1-3,8-12H2,(H,25,26)(H,27,28)(H,29,30)(H2,23,24,31)/t15-,16-/m0/s1
• InChIKey: CPPOFHCZVCGJLU-HOTGVXAUSA-N
• XLogP: 2.01
• TPSA: 165.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.36
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-carboxy-6-[(4-iodophenyl)methylamino]hexan-2-yl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-1-carboxy-6-[(4-iodophenyl)methylamino]hexan-2-yl]carbamoylamino]pentanedioic acid (CID 24953793) is (2S)-2-[[(2S)-1-carboxy-6-[(4-iodophenyl)methylamino]hexan-2-yl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-carboxy-6-[(4-iodophenyl)methylamino]hexan-2-yl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-carboxy-6-[(4-iodophenyl)methylamino]hexan-2-yl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccc(I)cc1)CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-carboxy-6-[(4-iodophenyl)methylamino]hexan-2-yl]carbamoylamino]pentanedioic acid?

The InChIKey is CPPOFHCZVCGJLU-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H28IN3O7/c21-14-6-4-13(5-7-14)12-22-10-2-1-3-15(11-18(27)28)23-20(31)24-16(19(29)30)8-9-17(25)26/h4-7,15-16,22H,1-3,8-12H2,(H,25,26)(H,27,28)(H,29,30)(H2,23,24,31)/t15-,16-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-carboxy-6-[(4-iodophenyl)methylamino]hexan-2-yl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(2S)-1-carboxy-6-[(4-iodophenyl)methylamino]hexan-2-yl]carbamoylamino]pentanedioic acid has a molecular weight of 549.36 g/mol, XLogP of 2.01, 15 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-carboxy-6-[(4-iodophenyl)methylamino]hexan-2-yl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 24953793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).