2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid

C20H37N5O8 — CID 18296122

About 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid

2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid (PubChem CID 18296122) has the molecular formula C20H37N5O8 and a molecular weight of 475.54 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
• PubChem CID: 18296122
• Molecular Formula: C20H37N5O8
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.26
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)O
• InChI: InChI=1S/C20H37N5O8/c1-4-10(2)15(22)18(30)23-12(7-5-6-8-21)17(29)25-16(11(3)26)19(31)24-13(20(32)33)9-14(27)28/h10-13,15-16,26H,4-9,21-22H2,1-3H3,(H,23,30)(H,24,31)(H,25,29)(H,27,28)(H,32,33)
• InChIKey: JHWPQXXVIZNCAN-UHFFFAOYSA-N
• XLogP: -2.12
• TPSA: 234.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	-2.12
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-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid (CID 18296122) is 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is JHWPQXXVIZNCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O8/c1-4-10(2)15(22)18(30)23-12(7-5-6-8-21)17(29)25-16(11(3)26)19(31)24-13(20(32)33)9-14(27)28/h10-13,15-16,26H,4-9,21-22H2,1-3H3,(H,23,30)(H,24,31)(H,25,29)(H,27,28)(H,32,33).

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

2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid has a molecular weight of 475.54 g/mol, XLogP of -2.12, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18296122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).