2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione

C24H30FN4O8P — CID 146327317

About 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 146327317) has the molecular formula C24H30FN4O8P and a molecular weight of 552.50 g/mol. Its IUPAC name is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
• PubChem CID: 146327317
• Molecular Formula: C24H30FN4O8P
• Molecular Weight: 552.50 g/mol
• Exact Mass: 552.18
• IUPAC Name: 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
• SMILES: C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21.CP(=O)(O)CCC(N)C(=O)O.N
• InChI: InChI=1S/C19H15FN2O4.C5H12NO4P.H3N/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25;1-11(9,10)3-2-4(6)5(7)8;/h1,8-9H,3-7,10H2;4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H3
• InChIKey: GXPVEBHLMKQESO-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 202.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.50
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?

The IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 146327317) is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?

The canonical SMILES for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione is C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21.CP(=O)(O)CCC(N)C(=O)O.N.

What is the InChIKey of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?

The InChIKey is GXPVEBHLMKQESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O4.C5H12NO4P.H3N/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25;1-11(9,10)3-2-4(6)5(7)8;/h1,8-9H,3-7,10H2;4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H3.

What are the key properties of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 552.50 g/mol, XLogP of 1.78, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 146327317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).