2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid

C19H37N5O7 — CID 18306202

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18306202) has the molecular formula C19H37N5O7 and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18306202
• Molecular Formula: C19H37N5O7
• Molecular Weight: 447.53 g/mol
• Exact Mass: 447.27
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(C(=O)NC(CO)C(=O)O)C(C)O
• InChI: InChI=1S/C19H37N5O7/c1-4-10(2)14(23-16(27)12(21)7-5-6-8-20)17(28)24-15(11(3)26)18(29)22-13(9-25)19(30)31/h10-15,25-26H,4-9,20-21H2,1-3H3,(H,22,29)(H,23,27)(H,24,28)(H,30,31)
• InChIKey: VGCGNBJLELTDGP-UHFFFAOYSA-N
• XLogP: -2.60
• TPSA: 217.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.53
LogP ≤ 5	-2.60
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-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid (CID 18306202) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid.

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

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

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

The InChIKey is VGCGNBJLELTDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O7/c1-4-10(2)14(23-16(27)12(21)7-5-6-8-20)17(28)24-15(11(3)26)18(29)22-13(9-25)19(30)31/h10-15,25-26H,4-9,20-21H2,1-3H3,(H,22,29)(H,23,27)(H,24,28)(H,30,31).

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 447.53 g/mol, XLogP of -2.60, 15 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-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18306202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).