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

C19H33N5O10 — CID 18263978

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

6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (PubChem CID 18263978) has the molecular formula C19H33N5O10 and a molecular weight of 491.50 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• PubChem CID: 18263978
• Molecular Formula: C19H33N5O10
• Molecular Weight: 491.50 g/mol
• Exact Mass: 491.22
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• SMILES: CC(O)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CCC(=O)O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C19H33N5O10/c1-9(25)15(18(32)22-11(19(33)34)4-2-3-7-20)24-17(31)12(8-14(28)29)23-16(30)10(21)5-6-13(26)27/h9-12,15,25H,2-8,20-21H2,1H3,(H,22,32)(H,23,30)(H,24,31)(H,26,27)(H,28,29)(H,33,34)
• InChIKey: MUJXFQDXIOYJLJ-UHFFFAOYSA-N
• XLogP: -3.30
• TPSA: 271.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.50
LogP ≤ 5	-3.30
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-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (CID 18263978) is 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is MUJXFQDXIOYJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O10/c1-9(25)15(18(32)22-11(19(33)34)4-2-3-7-20)24-17(31)12(8-14(28)29)23-16(30)10(21)5-6-13(26)27/h9-12,15,25H,2-8,20-21H2,1H3,(H,22,32)(H,23,30)(H,24,31)(H,26,27)(H,28,29)(H,33,34).

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

6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid has a molecular weight of 491.50 g/mol, XLogP of -3.30, 17 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-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18263978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).