(3S,4S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(4-fluoro-2-methylphenyl)-2,3,5-trimethylhexanoic acid

C26H33FN2O7 — CID 170154925

About (3S,4S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(4-fluoro-2-methylphenyl)-2,3,5-trimethylhexanoic acid

(3S,4S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(4-fluoro-2-methylphenyl)-2,3,5-trimethylhexanoic acid (PubChem CID 170154925) has the molecular formula C26H33FN2O7 and a molecular weight of 504.56 g/mol. Its IUPAC name is (3S,4S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(4-fluoro-2-methylphenyl)-2,3,5-trimethylhexanoic acid.

Molecular Properties

• Compound Name: (3S,4S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(4-fluoro-2-methylphenyl)-2,3,5-trimethylhexanoic acid
• PubChem CID: 170154925
• Molecular Formula: C26H33FN2O7
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.23
• IUPAC Name: (3S,4S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(4-fluoro-2-methylphenyl)-2,3,5-trimethylhexanoic acid
• SMILES: COc1ccnc(C(=O)NC(C)(C(=O)O)[C@@H](C)[C@@H](c2ccc(F)cc2C)C(C)C)c1OCOC(C)=O
• InChI: InChI=1S/C26H33FN2O7/c1-14(2)21(19-9-8-18(27)12-15(19)3)16(4)26(6,25(32)33)29-24(31)22-23(36-13-35-17(5)30)20(34-7)10-11-28-22/h8-12,14,16,21H,13H2,1-7H3,(H,29,31)(H,32,33)/t16-,21-,26?/m0/s1
• InChIKey: LZWKFQSQHHYRHA-XFWRNVOVSA-N
• XLogP: 4.09
• TPSA: 124.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(4-fluoro-2-methylphenyl)-2,3,5-trimethylhexanoic acid?

The IUPAC name of (3S,4S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(4-fluoro-2-methylphenyl)-2,3,5-trimethylhexanoic acid (CID 170154925) is (3S,4S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(4-fluoro-2-methylphenyl)-2,3,5-trimethylhexanoic acid.

What is the SMILES notation for (3S,4S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(4-fluoro-2-methylphenyl)-2,3,5-trimethylhexanoic acid?

The canonical SMILES for (3S,4S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(4-fluoro-2-methylphenyl)-2,3,5-trimethylhexanoic acid is COc1ccnc(C(=O)NC(C)(C(=O)O)[C@@H](C)[C@@H](c2ccc(F)cc2C)C(C)C)c1OCOC(C)=O.

What is the InChIKey of (3S,4S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(4-fluoro-2-methylphenyl)-2,3,5-trimethylhexanoic acid?

The InChIKey is LZWKFQSQHHYRHA-XFWRNVOVSA-N. The full InChI is InChI=1S/C26H33FN2O7/c1-14(2)21(19-9-8-18(27)12-15(19)3)16(4)26(6,25(32)33)29-24(31)22-23(36-13-35-17(5)30)20(34-7)10-11-28-22/h8-12,14,16,21H,13H2,1-7H3,(H,29,31)(H,32,33)/t16-,21-,26?/m0/s1.

What are the key properties of (3S,4S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(4-fluoro-2-methylphenyl)-2,3,5-trimethylhexanoic acid?

(3S,4S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(4-fluoro-2-methylphenyl)-2,3,5-trimethylhexanoic acid has a molecular weight of 504.56 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(4-fluoro-2-methylphenyl)-2,3,5-trimethylhexanoic acid is sourced from PubChem (CID 170154925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).