2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

C23H35N5O8 — CID 18307754

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (PubChem CID 18307754) has the molecular formula C23H35N5O8 and a molecular weight of 509.56 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
• PubChem CID: 18307754
• Molecular Formula: C23H35N5O8
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.25
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
• SMILES: NCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C23H35N5O8/c24-11-5-4-8-15(25)20(32)27-17(12-14-6-2-1-3-7-14)21(33)28-18(13-29)22(34)26-16(23(35)36)9-10-19(30)31/h1-3,6-7,15-18,29H,4-5,8-13,24-25H2,(H,26,34)(H,27,32)(H,28,33)(H,30,31)(H,35,36)
• InChIKey: LABDUBKFBRAZHU-UHFFFAOYSA-N
• XLogP: -1.92
• TPSA: 234.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (CID 18307754) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is NCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?

The InChIKey is LABDUBKFBRAZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O8/c24-11-5-4-8-15(25)20(32)27-17(12-14-6-2-1-3-7-14)21(33)28-18(13-29)22(34)26-16(23(35)36)9-10-19(30)31/h1-3,6-7,15-18,29H,4-5,8-13,24-25H2,(H,26,34)(H,27,32)(H,28,33)(H,30,31)(H,35,36).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid has a molecular weight of 509.56 g/mol, XLogP of -1.92, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18307754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).