2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C18H28N6O6 — CID 18232125

About 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18232125) has the molecular formula C18H28N6O6 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18232125
• Molecular Formula: C18H28N6O6
• Molecular Weight: 424.46 g/mol
• Exact Mass: 424.21
• IUPAC Name: 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(CO)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C18H28N6O6/c19-12(8-10-3-5-11(26)6-4-10)15(27)24-14(9-25)16(28)23-13(17(29)30)2-1-7-22-18(20)21/h3-6,12-14,25-26H,1-2,7-9,19H2,(H,23,28)(H,24,27)(H,29,30)(H4,20,21,22)
• InChIKey: RWOKVQUCENPXGE-UHFFFAOYSA-N
• XLogP: -2.64
• TPSA: 226.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.46
LogP ≤ 5	-2.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18232125) is 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCCC(NC(=O)C(CO)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is RWOKVQUCENPXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O6/c19-12(8-10-3-5-11(26)6-4-10)15(27)24-14(9-25)16(28)23-13(17(29)30)2-1-7-22-18(20)21/h3-6,12-14,25-26H,1-2,7-9,19H2,(H,23,28)(H,24,27)(H,29,30)(H4,20,21,22).

What are the key properties of 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 424.46 g/mol, XLogP of -2.64, 12 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18232125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).