6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid

C18H33N5O7 — CID 18487120

About 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (PubChem CID 18487120) has the molecular formula C18H33N5O7 and a molecular weight of 431.49 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• PubChem CID: 18487120
• Molecular Formula: C18H33N5O7
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.24
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• SMILES: CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)CN)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C18H33N5O7/c1-10(2)15(17(28)22-12(18(29)30)5-3-4-8-19)23-16(27)11(6-7-14(25)26)21-13(24)9-20/h10-12,15H,3-9,19-20H2,1-2H3,(H,21,24)(H,22,28)(H,23,27)(H,25,26)(H,29,30)
• InChIKey: LJSHBCOMGDWBHA-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 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (CID 18487120) is 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)CN)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

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

What are the key properties of 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic 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 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18487120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).