[(4R)-4-benzylhexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;1-fluoro-4-methylbenzene

C29H35FN2O5 — CID 145115262

About [(4R)-4-benzylhexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;1-fluoro-4-methylbenzene

[(4R)-4-benzylhexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;1-fluoro-4-methylbenzene (PubChem CID 145115262) has the molecular formula C29H35FN2O5 and a molecular weight of 510.61 g/mol. Its IUPAC name is [(4R)-4-benzylhexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;1-fluoro-4-methylbenzene.

Molecular Properties

• Compound Name: [(4R)-4-benzylhexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;1-fluoro-4-methylbenzene
• PubChem CID: 145115262
• Molecular Formula: C29H35FN2O5
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.25
• IUPAC Name: [(4R)-4-benzylhexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;1-fluoro-4-methylbenzene
• SMILES: CC[C@H](Cc1ccccc1)CC(C)OC(=O)CNC(=O)c1nccc(OC)c1O.Cc1ccc(F)cc1
• InChI: InChI=1S/C22H28N2O5.C7H7F/c1-4-16(13-17-8-6-5-7-9-17)12-15(2)29-19(25)14-24-22(27)20-21(26)18(28-3)10-11-23-20;1-6-2-4-7(8)5-3-6/h5-11,15-16,26H,4,12-14H2,1-3H3,(H,24,27);2-5H,1H3/t15?,16-;/m0./s1
• InChIKey: RTNPTEBQASGMAI-UFUZRDLVSA-N
• XLogP: 5.25
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-benzylhexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;1-fluoro-4-methylbenzene?

The IUPAC name of [(4R)-4-benzylhexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;1-fluoro-4-methylbenzene (CID 145115262) is [(4R)-4-benzylhexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;1-fluoro-4-methylbenzene.

What is the SMILES notation for [(4R)-4-benzylhexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;1-fluoro-4-methylbenzene?

The canonical SMILES for [(4R)-4-benzylhexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;1-fluoro-4-methylbenzene is CC[C@H](Cc1ccccc1)CC(C)OC(=O)CNC(=O)c1nccc(OC)c1O.Cc1ccc(F)cc1.

What is the InChIKey of [(4R)-4-benzylhexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;1-fluoro-4-methylbenzene?

The InChIKey is RTNPTEBQASGMAI-UFUZRDLVSA-N. The full InChI is InChI=1S/C22H28N2O5.C7H7F/c1-4-16(13-17-8-6-5-7-9-17)12-15(2)29-19(25)14-24-22(27)20-21(26)18(28-3)10-11-23-20;1-6-2-4-7(8)5-3-6/h5-11,15-16,26H,4,12-14H2,1-3H3,(H,24,27);2-5H,1H3/t15?,16-;/m0./s1.

What are the key properties of [(4R)-4-benzylhexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;1-fluoro-4-methylbenzene?

[(4R)-4-benzylhexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;1-fluoro-4-methylbenzene has a molecular weight of 510.61 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-benzylhexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;1-fluoro-4-methylbenzene is sourced from PubChem (CID 145115262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).