6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

C17H31N5O9 — CID 18746604

About 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (PubChem CID 18746604) has the molecular formula C17H31N5O9 and a molecular weight of 449.46 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
• PubChem CID: 18746604
• Molecular Formula: C17H31N5O9
• Molecular Weight: 449.46 g/mol
• Exact Mass: 449.21
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
• SMILES: CC(O)C(N)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C17H31N5O9/c1-8(24)13(19)16(29)21-10(6-12(25)26)14(27)22-11(7-23)15(28)20-9(17(30)31)4-2-3-5-18/h8-11,13,23-24H,2-7,18-19H2,1H3,(H,20,28)(H,21,29)(H,22,27)(H,25,26)(H,30,31)
• InChIKey: QKQVXRIZHNWVNJ-UHFFFAOYSA-N
• XLogP: -4.17
• TPSA: 254.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.46
LogP ≤ 5	-4.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (CID 18746604) is 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is CC(O)C(N)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The InChIKey is QKQVXRIZHNWVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O9/c1-8(24)13(19)16(29)21-10(6-12(25)26)14(27)22-11(7-23)15(28)20-9(17(30)31)4-2-3-5-18/h8-11,13,23-24H,2-7,18-19H2,1H3,(H,20,28)(H,21,29)(H,22,27)(H,25,26)(H,30,31).

What are the key properties of 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid has a molecular weight of 449.46 g/mol, XLogP of -4.17, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18746604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).