2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid

C18H34N6O6S — CID 22659881

About 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid

2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 22659881) has the molecular formula C18H34N6O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 22659881
• Molecular Formula: C18H34N6O6S
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.23
• IUPAC Name: 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)C(NC(=O)C(N)CC(N)=O)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C18H34N6O6S/c1-9(2)14(24-15(26)10(20)7-13(21)25)17(28)22-11(5-3-4-6-19)16(27)23-12(8-31)18(29)30/h9-12,14,31H,3-8,19-20H2,1-2H3,(H2,21,25)(H,22,28)(H,23,27)(H,24,26)(H,29,30)
• InChIKey: HMJIAEZNRYGIBC-UHFFFAOYSA-N
• XLogP: -2.56
• TPSA: 219.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid (CID 22659881) is 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid is CC(C)C(NC(=O)C(N)CC(N)=O)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is HMJIAEZNRYGIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O6S/c1-9(2)14(24-15(26)10(20)7-13(21)25)17(28)22-11(5-3-4-6-19)16(27)23-12(8-31)18(29)30/h9-12,14,31H,3-8,19-20H2,1-2H3,(H2,21,25)(H,22,28)(H,23,27)(H,24,26)(H,29,30).

What are the key properties of 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 462.57 g/mol, XLogP of -2.56, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 22659881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).