4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

C18H34N6O7S — CID 18307352

About 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (PubChem CID 18307352) has the molecular formula C18H34N6O7S and a molecular weight of 478.57 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18307352
• Molecular Formula: C18H34N6O7S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.22
• IUPAC Name: 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
• SMILES: CSCCC(NC(=O)C(N)CCCCN)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C18H34N6O7S/c1-32-7-5-11(22-15(27)10(20)4-2-3-6-19)16(28)24-13(9-25)17(29)23-12(18(30)31)8-14(21)26/h10-13,25H,2-9,19-20H2,1H3,(H2,21,26)(H,22,27)(H,23,29)(H,24,28)(H,30,31)
• InChIKey: FMQOHMPJDPBYPQ-UHFFFAOYSA-N
• XLogP: -3.40
• TPSA: 239.96 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	478.57
LogP ≤ 5	-3.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (CID 18307352) is 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is CSCCC(NC(=O)C(N)CCCCN)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is FMQOHMPJDPBYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O7S/c1-32-7-5-11(22-15(27)10(20)4-2-3-6-19)16(28)24-13(9-25)17(29)23-12(18(30)31)8-14(21)26/h10-13,25H,2-9,19-20H2,1H3,(H2,21,26)(H,22,27)(H,23,29)(H,24,28)(H,30,31).

What are the key properties of 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 478.57 g/mol, XLogP of -3.40, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18307352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).