3-amino-2-[(2-amino-1-carboxyethyl)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]propanoic acid

C29H30N7O8P — CID 135360246

About 3-amino-2-[(2-amino-1-carboxyethyl)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]propanoic acid

3-amino-2-[(2-amino-1-carboxyethyl)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]propanoic acid (PubChem CID 135360246) has the molecular formula C29H30N7O8P and a molecular weight of 635.57 g/mol. Its IUPAC name is 3-amino-2-[(2-amino-1-carboxyethyl)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]propanoic acid.

Molecular Properties

• Compound Name: 3-amino-2-[(2-amino-1-carboxyethyl)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]propanoic acid
• PubChem CID: 135360246
• Molecular Formula: C29H30N7O8P
• Molecular Weight: 635.57 g/mol
• Exact Mass: 635.19
• IUPAC Name: 3-amino-2-[(2-amino-1-carboxyethyl)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]propanoic acid
• SMILES: COc1ccc(C(NC(=O)c2cnc(-c3cccnn3)[nH]c2=O)c2ccc(P(=O)(C(CN)C(=O)O)C(CN)C(=O)O)cc2)cc1
• InChI: InChI=1S/C29H30N7O8P/c1-44-18-8-4-16(5-9-18)24(34-26(37)20-15-32-25(35-27(20)38)21-3-2-12-33-36-21)17-6-10-19(11-7-17)45(43,22(13-30)28(39)40)23(14-31)29(41)42/h2-12,15,22-24H,13-14,30-31H2,1H3,(H,34,37)(H,39,40)(H,41,42)(H,32,35,38)
• InChIKey: VQFVTDFGLQIJOW-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 253.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	635.57
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2-amino-1-carboxyethyl)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]propanoic acid?

The IUPAC name of 3-amino-2-[(2-amino-1-carboxyethyl)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]propanoic acid (CID 135360246) is 3-amino-2-[(2-amino-1-carboxyethyl)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]propanoic acid.

What is the SMILES notation for 3-amino-2-[(2-amino-1-carboxyethyl)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]propanoic acid?

The canonical SMILES for 3-amino-2-[(2-amino-1-carboxyethyl)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]propanoic acid is COc1ccc(C(NC(=O)c2cnc(-c3cccnn3)[nH]c2=O)c2ccc(P(=O)(C(CN)C(=O)O)C(CN)C(=O)O)cc2)cc1.

What is the InChIKey of 3-amino-2-[(2-amino-1-carboxyethyl)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]propanoic acid?

The InChIKey is VQFVTDFGLQIJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N7O8P/c1-44-18-8-4-16(5-9-18)24(34-26(37)20-15-32-25(35-27(20)38)21-3-2-12-33-36-21)17-6-10-19(11-7-17)45(43,22(13-30)28(39)40)23(14-31)29(41)42/h2-12,15,22-24H,13-14,30-31H2,1H3,(H,34,37)(H,39,40)(H,41,42)(H,32,35,38).

What are the key properties of 3-amino-2-[(2-amino-1-carboxyethyl)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]propanoic acid?

3-amino-2-[(2-amino-1-carboxyethyl)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]propanoic acid has a molecular weight of 635.57 g/mol, XLogP of 0.57, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-[(2-amino-1-carboxyethyl)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]propanoic acid is sourced from PubChem (CID 135360246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).