2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid

C17H33N5O6 — CID 18306174

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid (PubChem CID 18306174) has the molecular formula C17H33N5O6 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
• PubChem CID: 18306174
• Molecular Formula: C17H33N5O6
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.24
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CO)C(=O)NCC(=O)O
• InChI: InChI=1S/C17H33N5O6/c1-3-10(2)14(22-15(26)11(19)6-4-5-7-18)17(28)21-12(9-23)16(27)20-8-13(24)25/h10-12,14,23H,3-9,18-19H2,1-2H3,(H,20,27)(H,21,28)(H,22,26)(H,24,25)
• InChIKey: ZVQFTJBHMXUKPZ-UHFFFAOYSA-N
• XLogP: -2.35
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	-2.35
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-hydroxypropanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid (CID 18306174) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid.

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

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

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

The InChIKey is ZVQFTJBHMXUKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O6/c1-3-10(2)14(22-15(26)11(19)6-4-5-7-18)17(28)21-12(9-23)16(27)20-8-13(24)25/h10-12,14,23H,3-9,18-19H2,1-2H3,(H,20,27)(H,21,28)(H,22,26)(H,24,25).

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid has a molecular weight of 403.48 g/mol, XLogP of -2.35, 14 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-hydroxypropanoyl]amino]acetic acid is sourced from PubChem (CID 18306174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).