2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid

C18H35N5O6 — CID 18239168

About 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid

2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (PubChem CID 18239168) has the molecular formula C18H35N5O6 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18239168
• Molecular Formula: C18H35N5O6
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.26
• IUPAC Name: 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)C)C(C)O
• InChI: InChI=1S/C18H35N5O6/c1-9(2)13(18(28)29)22-16(26)12(7-5-6-8-19)21-17(27)14(11(4)24)23-15(25)10(3)20/h9-14,24H,5-8,19-20H2,1-4H3,(H,21,27)(H,22,26)(H,23,25)(H,28,29)
• InChIKey: XMPLVACVDIJTHE-UHFFFAOYSA-N
• XLogP: -1.96
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	-1.96
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-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (CID 18239168) is 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid is CC(N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)C)C(C)O.

What is the InChIKey of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

The InChIKey is XMPLVACVDIJTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O6/c1-9(2)13(18(28)29)22-16(26)12(7-5-6-8-19)21-17(27)14(11(4)24)23-15(25)10(3)20/h9-14,24H,5-8,19-20H2,1-4H3,(H,21,27)(H,22,26)(H,23,25)(H,28,29).

What are the key properties of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid has a molecular weight of 417.51 g/mol, XLogP of -1.96, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18239168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).