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

C19H33N5O9S — CID 18264534

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

6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (PubChem CID 18264534) has the molecular formula C19H33N5O9S and a molecular weight of 507.57 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
• PubChem CID: 18264534
• Molecular Formula: C19H33N5O9S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.20
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CS)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C19H33N5O9S/c20-8-2-1-3-12(19(32)33)23-18(31)13(9-34)24-17(30)11(5-7-15(27)28)22-16(29)10(21)4-6-14(25)26/h10-13,34H,1-9,20-21H2,(H,22,29)(H,23,31)(H,24,30)(H,25,26)(H,27,28)(H,32,33)
• InChIKey: HVOOFWRKYQOLFH-UHFFFAOYSA-N
• XLogP: -2.36
• TPSA: 251.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	-2.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (CID 18264534) is 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is HVOOFWRKYQOLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O9S/c20-8-2-1-3-12(19(32)33)23-18(31)13(9-34)24-17(30)11(5-7-15(27)28)22-16(29)10(21)4-6-14(25)26/h10-13,34H,1-9,20-21H2,(H,22,29)(H,23,31)(H,24,30)(H,25,26)(H,27,28)(H,32,33).

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

6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid has a molecular weight of 507.57 g/mol, XLogP of -2.36, 18 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]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18264534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).