2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid

C18H34N6O6S — CID 18307090

About 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid

2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 18307090) has the molecular formula C18H34N6O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
• PubChem CID: 18307090
• Molecular Formula: C18H34N6O6S
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.23
• IUPAC Name: 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
• SMILES: CSCCC(NC(=O)C(N)CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C18H34N6O6S/c1-10(18(29)30)22-17(28)13(9-14(21)25)24-16(27)12(6-8-31-2)23-15(26)11(20)5-3-4-7-19/h10-13H,3-9,19-20H2,1-2H3,(H2,21,25)(H,22,28)(H,23,26)(H,24,27)(H,29,30)
• InChIKey: QHFKOYCYYFPACO-UHFFFAOYSA-N
• XLogP: -2.37
• TPSA: 219.73 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	462.57
LogP ≤ 5	-2.37
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 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid (CID 18307090) is 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid is CSCCC(NC(=O)C(N)CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?

The InChIKey is QHFKOYCYYFPACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O6S/c1-10(18(29)30)22-17(28)13(9-14(21)25)24-16(27)12(6-8-31-2)23-15(26)11(20)5-3-4-7-19/h10-13H,3-9,19-20H2,1-2H3,(H2,21,25)(H,22,28)(H,23,26)(H,24,27)(H,29,30).

What are the key properties of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?

2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 462.57 g/mol, XLogP of -2.37, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 18307090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).