3-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

C18H33N5O7 — CID 18295867

About 3-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

3-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (PubChem CID 18295867) has the molecular formula C18H33N5O7 and a molecular weight of 431.49 g/mol. Its IUPAC name is 3-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
• PubChem CID: 18295867
• Molecular Formula: C18H33N5O7
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.24
• IUPAC Name: 3-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C18H33N5O7/c1-3-10(2)15(20)18(30)22-11(6-4-5-7-19)17(29)23-12(8-13(24)25)16(28)21-9-14(26)27/h10-12,15H,3-9,19-20H2,1-2H3,(H,21,28)(H,22,30)(H,23,29)(H,24,25)(H,26,27)
• InChIKey: PDBRBGZOGSOVEV-UHFFFAOYSA-N
• XLogP: -1.87
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	-1.87
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 3-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

The IUPAC name of 3-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (CID 18295867) is 3-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

What is the SMILES notation for 3-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

The canonical SMILES for 3-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is CCC(C)C(N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of 3-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

The InChIKey is PDBRBGZOGSOVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O7/c1-3-10(2)15(20)18(30)22-11(6-4-5-7-19)17(29)23-12(8-13(24)25)16(28)21-9-14(26)27/h10-12,15H,3-9,19-20H2,1-2H3,(H,21,28)(H,22,30)(H,23,29)(H,24,25)(H,26,27).

What are the key properties of 3-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

3-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid has a molecular weight of 431.49 g/mol, XLogP of -1.87, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18295867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).