6-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]hexanoic acid

C18H33N5O7S — CID 18311450

About 6-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]hexanoic acid

6-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]hexanoic acid (PubChem CID 18311450) has the molecular formula C18H33N5O7S and a molecular weight of 463.56 g/mol. Its IUPAC name is 6-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]hexanoic acid
• PubChem CID: 18311450
• Molecular Formula: C18H33N5O7S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.21
• IUPAC Name: 6-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]hexanoic acid
• SMILES: CSCCC(N)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C18H33N5O7S/c1-10(15(26)22-12(18(29)30)5-3-4-7-19)21-17(28)13(9-14(24)25)23-16(27)11(20)6-8-31-2/h10-13H,3-9,19-20H2,1-2H3,(H,21,28)(H,22,26)(H,23,27)(H,24,25)(H,29,30)
• InChIKey: WPVXGOLSIOBPLL-UHFFFAOYSA-N
• XLogP: -1.77
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]hexanoic acid?

The IUPAC name of 6-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]hexanoic acid (CID 18311450) is 6-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]hexanoic acid.

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

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

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

The InChIKey is WPVXGOLSIOBPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O7S/c1-10(15(26)22-12(18(29)30)5-3-4-7-19)21-17(28)13(9-14(24)25)23-16(27)11(20)6-8-31-2/h10-13H,3-9,19-20H2,1-2H3,(H,21,28)(H,22,26)(H,23,27)(H,24,25)(H,29,30).

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

6-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]hexanoic acid has a molecular weight of 463.56 g/mol, XLogP of -1.77, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]hexanoic acid is sourced from PubChem (CID 18311450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).