(3R)-3-(3-bromo-2-hydroxy-5-methylphenyl)-3-[[2-[[5-(5,6-dihydro-4H-1,3-oxazin-2-ylamino)pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid

C22H24BrN5O6 — CID 142920754

About (3R)-3-(3-bromo-2-hydroxy-5-methylphenyl)-3-[[2-[[5-(5,6-dihydro-4H-1,3-oxazin-2-ylamino)pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid

(3R)-3-(3-bromo-2-hydroxy-5-methylphenyl)-3-[[2-[[5-(5,6-dihydro-4H-1,3-oxazin-2-ylamino)pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid (PubChem CID 142920754) has the molecular formula C22H24BrN5O6 and a molecular weight of 534.37 g/mol. Its IUPAC name is (3R)-3-(3-bromo-2-hydroxy-5-methylphenyl)-3-[[2-[[5-(5,6-dihydro-4H-1,3-oxazin-2-ylamino)pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-(3-bromo-2-hydroxy-5-methylphenyl)-3-[[2-[[5-(5,6-dihydro-4H-1,3-oxazin-2-ylamino)pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 142920754
• Molecular Formula: C22H24BrN5O6
• Molecular Weight: 534.37 g/mol
• Exact Mass: 533.09
• IUPAC Name: (3R)-3-(3-bromo-2-hydroxy-5-methylphenyl)-3-[[2-[[5-(5,6-dihydro-4H-1,3-oxazin-2-ylamino)pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid
• SMILES: Cc1cc(Br)c(O)c([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cncc(NC3=NCCCO3)c2)c1
• InChI: InChI=1S/C22H24BrN5O6/c1-12-5-15(20(32)16(23)6-12)17(8-19(30)31)28-18(29)11-26-21(33)13-7-14(10-24-9-13)27-22-25-3-2-4-34-22/h5-7,9-10,17,32H,2-4,8,11H2,1H3,(H,25,27)(H,26,33)(H,28,29)(H,30,31)/t17-/m1/s1
• InChIKey: VYCCILAKURYTOW-QGZVFWFLSA-N
• XLogP: 2.11
• TPSA: 162.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.37
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-bromo-2-hydroxy-5-methylphenyl)-3-[[2-[[5-(5,6-dihydro-4H-1,3-oxazin-2-ylamino)pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of (3R)-3-(3-bromo-2-hydroxy-5-methylphenyl)-3-[[2-[[5-(5,6-dihydro-4H-1,3-oxazin-2-ylamino)pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid (CID 142920754) is (3R)-3-(3-bromo-2-hydroxy-5-methylphenyl)-3-[[2-[[5-(5,6-dihydro-4H-1,3-oxazin-2-ylamino)pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for (3R)-3-(3-bromo-2-hydroxy-5-methylphenyl)-3-[[2-[[5-(5,6-dihydro-4H-1,3-oxazin-2-ylamino)pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for (3R)-3-(3-bromo-2-hydroxy-5-methylphenyl)-3-[[2-[[5-(5,6-dihydro-4H-1,3-oxazin-2-ylamino)pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid is Cc1cc(Br)c(O)c([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cncc(NC3=NCCCO3)c2)c1.

What is the InChIKey of (3R)-3-(3-bromo-2-hydroxy-5-methylphenyl)-3-[[2-[[5-(5,6-dihydro-4H-1,3-oxazin-2-ylamino)pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid?

The InChIKey is VYCCILAKURYTOW-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24BrN5O6/c1-12-5-15(20(32)16(23)6-12)17(8-19(30)31)28-18(29)11-26-21(33)13-7-14(10-24-9-13)27-22-25-3-2-4-34-22/h5-7,9-10,17,32H,2-4,8,11H2,1H3,(H,25,27)(H,26,33)(H,28,29)(H,30,31)/t17-/m1/s1.

What are the key properties of (3R)-3-(3-bromo-2-hydroxy-5-methylphenyl)-3-[[2-[[5-(5,6-dihydro-4H-1,3-oxazin-2-ylamino)pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid?

(3R)-3-(3-bromo-2-hydroxy-5-methylphenyl)-3-[[2-[[5-(5,6-dihydro-4H-1,3-oxazin-2-ylamino)pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid has a molecular weight of 534.37 g/mol, XLogP of 2.11, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(3-bromo-2-hydroxy-5-methylphenyl)-3-[[2-[[5-(5,6-dihydro-4H-1,3-oxazin-2-ylamino)pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 142920754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).