2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C20H32N6O5 — CID 18232248

About 2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18232248) has the molecular formula C20H32N6O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18232248
• Molecular Formula: C20H32N6O5
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.24
• IUPAC Name: 2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C20H32N6O5/c1-11(2)16(21)18(29)25-14(4-3-9-24-20(22)23)17(28)26-15(19(30)31)10-12-5-7-13(27)8-6-12/h5-8,11,14-16,27H,3-4,9-10,21H2,1-2H3,(H,25,29)(H,26,28)(H,30,31)(H4,22,23,24)
• InChIKey: WKWJJQZZZBBWKV-UHFFFAOYSA-N
• XLogP: -0.97
• TPSA: 206.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18232248) is 2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is WKWJJQZZZBBWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O5/c1-11(2)16(21)18(29)25-14(4-3-9-24-20(22)23)17(28)26-15(19(30)31)10-12-5-7-13(27)8-6-12/h5-8,11,14-16,27H,3-4,9-10,21H2,1-2H3,(H,25,29)(H,26,28)(H,30,31)(H4,22,23,24).

What are the key properties of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 436.51 g/mol, XLogP of -0.97, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18232248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).