2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid

C18H34N6O7 — CID 18303497

About 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18303497) has the molecular formula C18H34N6O7 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18303497
• Molecular Formula: C18H34N6O7
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.25
• IUPAC Name: 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CCCCN)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C18H34N6O7/c1-9(2)14(17(29)23-12(8-25)18(30)31)24-16(28)11(7-13(21)26)22-15(27)10(20)5-3-4-6-19/h9-12,14,25H,3-8,19-20H2,1-2H3,(H2,21,26)(H,22,27)(H,23,29)(H,24,28)(H,30,31)
• InChIKey: QNIPCVSUSHARCO-UHFFFAOYSA-N
• XLogP: -3.49
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	-3.49
H-Bond Donors ≤ 5	8
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-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid (CID 18303497) is 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid.

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

The canonical SMILES for 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid is CC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CCCCN)C(=O)NC(CO)C(=O)O.

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

The InChIKey is QNIPCVSUSHARCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O7/c1-9(2)14(17(29)23-12(8-25)18(30)31)24-16(28)11(7-13(21)26)22-15(27)10(20)5-3-4-6-19/h9-12,14,25H,3-8,19-20H2,1-2H3,(H2,21,26)(H,22,27)(H,23,29)(H,24,28)(H,30,31).

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

2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 446.51 g/mol, XLogP of -3.49, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18303497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).