2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C22H35N5O7 — CID 18302658

About 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18302658) has the molecular formula C22H35N5O7 and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18302658
• Molecular Formula: C22H35N5O7
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.25
• IUPAC Name: 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(NC(=O)C(N)CCCCN)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)O
• InChI: InChI=1S/C22H35N5O7/c1-12(25-20(31)16(24)5-3-4-10-23)19(30)27-18(13(2)28)21(32)26-17(22(33)34)11-14-6-8-15(29)9-7-14/h6-9,12-13,16-18,28-29H,3-5,10-11,23-24H2,1-2H3,(H,25,31)(H,26,32)(H,27,30)(H,33,34)
• InChIKey: MQOFWNJLGWMLJC-UHFFFAOYSA-N
• XLogP: -1.67
• TPSA: 217.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	-1.67
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)propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18302658) is 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(NC(=O)C(N)CCCCN)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)O.

What is the InChIKey of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is MQOFWNJLGWMLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O7/c1-12(25-20(31)16(24)5-3-4-10-23)19(30)27-18(13(2)28)21(32)26-17(22(33)34)11-14-6-8-15(29)9-7-14/h6-9,12-13,16-18,28-29H,3-5,10-11,23-24H2,1-2H3,(H,25,31)(H,26,32)(H,27,30)(H,33,34).

What are the key properties of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 481.55 g/mol, XLogP of -1.67, 14 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)propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18302658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).