[(2S,3R)-3-(2-chloro-4-methylphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C26H33ClN2O7 — CID 121466336

About [(2S,3R)-3-(2-chloro-4-methylphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(2S,3R)-3-(2-chloro-4-methylphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121466336) has the molecular formula C26H33ClN2O7 and a molecular weight of 521.01 g/mol. Its IUPAC name is [(2S,3R)-3-(2-chloro-4-methylphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [(2S,3R)-3-(2-chloro-4-methylphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• PubChem CID: 121466336
• Molecular Formula: C26H33ClN2O7
• Molecular Weight: 521.01 g/mol
• Exact Mass: 520.20
• IUPAC Name: [(2S,3R)-3-(2-chloro-4-methylphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• SMILES: COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@@H](CC(C)C)Oc2ccc(C)cc2Cl)c1OC(C)=O
• InChI: InChI=1S/C26H33ClN2O7/c1-14(2)12-22(36-20-9-8-15(3)13-19(20)27)17(5)34-26(32)16(4)29-25(31)23-24(35-18(6)30)21(33-7)10-11-28-23/h8-11,13-14,16-17,22H,12H2,1-7H3,(H,29,31)/t16-,17-,22+/m0/s1
• InChIKey: WOAGYMSBVOBNLN-PNLZDCPESA-N
• XLogP: 4.52
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.01
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(2-chloro-4-methylphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The IUPAC name of [(2S,3R)-3-(2-chloro-4-methylphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 121466336) is [(2S,3R)-3-(2-chloro-4-methylphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

What is the SMILES notation for [(2S,3R)-3-(2-chloro-4-methylphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The canonical SMILES for [(2S,3R)-3-(2-chloro-4-methylphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@@H](CC(C)C)Oc2ccc(C)cc2Cl)c1OC(C)=O.

What is the InChIKey of [(2S,3R)-3-(2-chloro-4-methylphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The InChIKey is WOAGYMSBVOBNLN-PNLZDCPESA-N. The full InChI is InChI=1S/C26H33ClN2O7/c1-14(2)12-22(36-20-9-8-15(3)13-19(20)27)17(5)34-26(32)16(4)29-25(31)23-24(35-18(6)30)21(33-7)10-11-28-23/h8-11,13-14,16-17,22H,12H2,1-7H3,(H,29,31)/t16-,17-,22+/m0/s1.

What are the key properties of [(2S,3R)-3-(2-chloro-4-methylphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

[(2S,3R)-3-(2-chloro-4-methylphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 521.01 g/mol, XLogP of 4.52, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-(2-chloro-4-methylphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121466336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).