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

C18H35N5O6S2 — CID 18312170

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

6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (PubChem CID 18312170) has the molecular formula C18H35N5O6S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• PubChem CID: 18312170
• Molecular Formula: C18H35N5O6S2
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.20
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• SMILES: CSCCC(N)C(=O)NC(CS)C(=O)NC(C(=O)NC(CCCCN)C(=O)O)C(C)O
• InChI: InChI=1S/C18H35N5O6S2/c1-10(24)14(17(27)21-12(18(28)29)5-3-4-7-19)23-16(26)13(9-30)22-15(25)11(20)6-8-31-2/h10-14,24,30H,3-9,19-20H2,1-2H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29)
• InChIKey: OLYDJACAQKQITR-UHFFFAOYSA-N
• XLogP: -1.95
• TPSA: 196.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	8
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-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (CID 18312170) is 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is OLYDJACAQKQITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O6S2/c1-10(24)14(17(27)21-12(18(28)29)5-3-4-7-19)23-16(26)13(9-30)22-15(25)11(20)6-8-31-2/h10-14,24,30H,3-9,19-20H2,1-2H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29).

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

6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid has a molecular weight of 481.64 g/mol, XLogP of -1.95, 16 rotatable bonds, 8 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-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18312170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).