2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid

C23H37N5O6 — CID 18306234

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid (PubChem CID 18306234) has the molecular formula C23H37N5O6 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
• PubChem CID: 18306234
• Molecular Formula: C23H37N5O6
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.27
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C23H37N5O6/c1-3-14(2)20(28-21(32)17(25)6-4-5-11-24)23(34)27-18(22(33)26-13-19(30)31)12-15-7-9-16(29)10-8-15/h7-10,14,17-18,20,29H,3-6,11-13,24-25H2,1-2H3,(H,26,33)(H,27,34)(H,28,32)(H,30,31)
• InChIKey: IJRWQAXTZIGWIO-UHFFFAOYSA-N
• XLogP: -0.39
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid (CID 18306234) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid is CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?

The InChIKey is IJRWQAXTZIGWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O6/c1-3-14(2)20(28-21(32)17(25)6-4-5-11-24)23(34)27-18(22(33)26-13-19(30)31)12-15-7-9-16(29)10-8-15/h7-10,14,17-18,20,29H,3-6,11-13,24-25H2,1-2H3,(H,26,33)(H,27,34)(H,28,32)(H,30,31).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid has a molecular weight of 479.58 g/mol, XLogP of -0.39, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid is sourced from PubChem (CID 18306234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).