2-[(4-amino-4-carboxybutanoyl)amino]-6-(2-aminopropanoylamino)-4-methylideneheptanedioic acid

C16H26N4O8 — CID 14210828

About 2-[(4-amino-4-carboxybutanoyl)amino]-6-(2-aminopropanoylamino)-4-methylideneheptanedioic acid

2-[(4-amino-4-carboxybutanoyl)amino]-6-(2-aminopropanoylamino)-4-methylideneheptanedioic acid (PubChem CID 14210828) has the molecular formula C16H26N4O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-[(4-amino-4-carboxybutanoyl)amino]-6-(2-aminopropanoylamino)-4-methylideneheptanedioic acid.

Molecular Properties

• Compound Name: 2-[(4-amino-4-carboxybutanoyl)amino]-6-(2-aminopropanoylamino)-4-methylideneheptanedioic acid
• PubChem CID: 14210828
• Molecular Formula: C16H26N4O8
• Molecular Weight: 402.40 g/mol
• Exact Mass: 402.18
• IUPAC Name: 2-[(4-amino-4-carboxybutanoyl)amino]-6-(2-aminopropanoylamino)-4-methylideneheptanedioic acid
• SMILES: C=C(CC(NC(=O)CCC(N)C(=O)O)C(=O)O)CC(NC(=O)C(C)N)C(=O)O
• InChI: InChI=1S/C16H26N4O8/c1-7(6-11(16(27)28)20-13(22)8(2)17)5-10(15(25)26)19-12(21)4-3-9(18)14(23)24/h8-11H,1,3-6,17-18H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)
• InChIKey: FOTFYCDGLXIFRH-UHFFFAOYSA-N
• XLogP: -2.00
• TPSA: 222.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.40
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-4-carboxybutanoyl)amino]-6-(2-aminopropanoylamino)-4-methylideneheptanedioic acid?

The IUPAC name of 2-[(4-amino-4-carboxybutanoyl)amino]-6-(2-aminopropanoylamino)-4-methylideneheptanedioic acid (CID 14210828) is 2-[(4-amino-4-carboxybutanoyl)amino]-6-(2-aminopropanoylamino)-4-methylideneheptanedioic acid.

What is the SMILES notation for 2-[(4-amino-4-carboxybutanoyl)amino]-6-(2-aminopropanoylamino)-4-methylideneheptanedioic acid?

The canonical SMILES for 2-[(4-amino-4-carboxybutanoyl)amino]-6-(2-aminopropanoylamino)-4-methylideneheptanedioic acid is C=C(CC(NC(=O)CCC(N)C(=O)O)C(=O)O)CC(NC(=O)C(C)N)C(=O)O.

What is the InChIKey of 2-[(4-amino-4-carboxybutanoyl)amino]-6-(2-aminopropanoylamino)-4-methylideneheptanedioic acid?

The InChIKey is FOTFYCDGLXIFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O8/c1-7(6-11(16(27)28)20-13(22)8(2)17)5-10(15(25)26)19-12(21)4-3-9(18)14(23)24/h8-11H,1,3-6,17-18H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28).

What are the key properties of 2-[(4-amino-4-carboxybutanoyl)amino]-6-(2-aminopropanoylamino)-4-methylideneheptanedioic acid?

2-[(4-amino-4-carboxybutanoyl)amino]-6-(2-aminopropanoylamino)-4-methylideneheptanedioic acid has a molecular weight of 402.40 g/mol, XLogP of -2.00, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-4-carboxybutanoyl)amino]-6-(2-aminopropanoylamino)-4-methylideneheptanedioic acid is sourced from PubChem (CID 14210828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).