2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid

C17H33N5O6 — CID 18489263

About 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18489263) has the molecular formula C17H33N5O6 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18489263
• Molecular Formula: C17H33N5O6
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.24
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)CN)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C17H33N5O6/c1-3-10(2)14(16(26)21-12(9-23)17(27)28)22-15(25)11(6-4-5-7-18)20-13(24)8-19/h10-12,14,23H,3-9,18-19H2,1-2H3,(H,20,24)(H,21,26)(H,22,25)(H,27,28)
• InChIKey: BVODBJBHQICOIT-UHFFFAOYSA-N
• XLogP: -2.35
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	-2.35
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-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid (CID 18489263) is 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid.

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

The canonical SMILES for 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid is CCC(C)C(NC(=O)C(CCCCN)NC(=O)CN)C(=O)NC(CO)C(=O)O.

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

The InChIKey is BVODBJBHQICOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O6/c1-3-10(2)14(16(26)21-12(9-23)17(27)28)22-15(25)11(6-4-5-7-18)20-13(24)8-19/h10-12,14,23H,3-9,18-19H2,1-2H3,(H,20,24)(H,21,26)(H,22,25)(H,27,28).

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

2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 403.48 g/mol, XLogP of -2.35, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18489263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).