2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid

C18H34N6O6S2 — CID 18303950

About 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18303950) has the molecular formula C18H34N6O6S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18303950
• Molecular Formula: C18H34N6O6S2
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.20
• IUPAC Name: 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(CC(N)=O)NC(=O)C(CS)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C18H34N6O6S2/c1-32-7-5-11(18(29)30)22-16(27)12(8-14(21)25)23-17(28)13(9-31)24-15(26)10(20)4-2-3-6-19/h10-13,31H,2-9,19-20H2,1H3,(H2,21,25)(H,22,27)(H,23,28)(H,24,26)(H,29,30)
• InChIKey: BQJBIRSNIUCEFG-UHFFFAOYSA-N
• XLogP: -2.46
• TPSA: 219.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	-2.46
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 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18303950) is 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid.

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

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

What is the InChIKey of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is BQJBIRSNIUCEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O6S2/c1-32-7-5-11(18(29)30)22-16(27)12(8-14(21)25)23-17(28)13(9-31)24-15(26)10(20)4-2-3-6-19/h10-13,31H,2-9,19-20H2,1H3,(H2,21,25)(H,22,27)(H,23,28)(H,24,26)(H,29,30).

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

2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 494.64 g/mol, XLogP of -2.46, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18303950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).