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

C19H35N5O9 — CID 19940568

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

6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (PubChem CID 19940568) has the molecular formula C19H35N5O9 and a molecular weight of 477.52 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• PubChem CID: 19940568
• Molecular Formula: C19H35N5O9
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.24
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• SMILES: CC(O)C(N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)C(C)O
• InChI: InChI=1S/C19H35N5O9/c1-9(25)14(21)17(30)24-15(10(2)26)18(31)22-11(6-7-13(27)28)16(29)23-12(19(32)33)5-3-4-8-20/h9-12,14-15,25-26H,3-8,20-21H2,1-2H3,(H,22,31)(H,23,29)(H,24,30)(H,27,28)(H,32,33)
• InChIKey: UDZCGSPTDCGGBO-UHFFFAOYSA-N
• XLogP: -3.39
• TPSA: 254.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	-3.39
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-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (CID 19940568) is 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is UDZCGSPTDCGGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O9/c1-9(25)14(21)17(30)24-15(10(2)26)18(31)22-11(6-7-13(27)28)16(29)23-12(19(32)33)5-3-4-8-20/h9-12,14-15,25-26H,3-8,20-21H2,1-2H3,(H,22,31)(H,23,29)(H,24,30)(H,27,28)(H,32,33).

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

6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid has a molecular weight of 477.52 g/mol, XLogP of -3.39, 16 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-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 19940568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).