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

C16H31N5O6 — CID 18492467

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

2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18492467) has the molecular formula C16H31N5O6 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18492467
• Molecular Formula: C16H31N5O6
• Molecular Weight: 389.45 g/mol
• Exact Mass: 389.23
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(C)C(NC(=O)CN)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C16H31N5O6/c1-9(2)13(21-12(23)7-18)15(25)19-10(5-3-4-6-17)14(24)20-11(8-22)16(26)27/h9-11,13,22H,3-8,17-18H2,1-2H3,(H,19,25)(H,20,24)(H,21,23)(H,26,27)
• InChIKey: NGSVXTVUISJTEB-UHFFFAOYSA-N
• XLogP: -2.74
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.45
LogP ≤ 5	-2.74
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-aminoacetyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (CID 18492467) is 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid.

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

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

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

The InChIKey is NGSVXTVUISJTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O6/c1-9(2)13(21-12(23)7-18)15(25)19-10(5-3-4-6-17)14(24)20-11(8-22)16(26)27/h9-11,13,22H,3-8,17-18H2,1-2H3,(H,19,25)(H,20,24)(H,21,23)(H,26,27).

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

2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 389.45 g/mol, XLogP of -2.74, 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-aminoacetyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18492467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).