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

C18H34N6O6S — CID 18255674

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

6-amino-2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (PubChem CID 18255674) has the molecular formula C18H34N6O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is 6-amino-2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• PubChem CID: 18255674
• Molecular Formula: C18H34N6O6S
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.23
• IUPAC Name: 6-amino-2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• SMILES: CC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CS)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C18H34N6O6S/c1-9(2)14(17(28)22-11(18(29)30)5-3-4-6-19)24-16(27)12(7-13(21)25)23-15(26)10(20)8-31/h9-12,14,31H,3-8,19-20H2,1-2H3,(H2,21,25)(H,22,28)(H,23,26)(H,24,27)(H,29,30)
• InChIKey: GSKXKSMUEGWKSG-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 6-amino-2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (CID 18255674) is 6-amino-2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

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

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

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

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

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

6-amino-2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic 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 6-amino-2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18255674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).