2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C14H28N6O4 — CID 18218579

About 2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18218579) has the molecular formula C14H28N6O4 and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18218579
• Molecular Formula: C14H28N6O4
• Molecular Weight: 344.42 g/mol
• Exact Mass: 344.22
• IUPAC Name: 2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(N)C(=O)NC(C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)C
• InChI: InChI=1S/C14H28N6O4/c1-7(2)10(20-11(21)8(3)15)12(22)19-9(13(23)24)5-4-6-18-14(16)17/h7-10H,4-6,15H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18)
• InChIKey: IYKVSFNGSWTTNZ-UHFFFAOYSA-N
• XLogP: -1.90
• TPSA: 185.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.42
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18218579) is 2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(N)C(=O)NC(C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is IYKVSFNGSWTTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N6O4/c1-7(2)10(20-11(21)8(3)15)12(22)19-9(13(23)24)5-4-6-18-14(16)17/h7-10H,4-6,15H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18).

What are the key properties of 2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 344.42 g/mol, XLogP of -1.90, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18218579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).