[(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-methylpentanoate

C30H41ClN2O8 — CID 121466010

About [(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-methylpentanoate

[(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-methylpentanoate (PubChem CID 121466010) has the molecular formula C30H41ClN2O8 and a molecular weight of 593.12 g/mol. Its IUPAC name is [(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: [(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-methylpentanoate
• PubChem CID: 121466010
• Molecular Formula: C30H41ClN2O8
• Molecular Weight: 593.12 g/mol
• Exact Mass: 592.26
• IUPAC Name: [(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-methylpentanoate
• SMILES: CCC(CC)[C@H](Oc1ccc(Cl)cc1)[C@H](C)OC(=O)[C@H](CC(C)C)NC(=O)c1nccc(OC)c1OCOC(C)=O
• InChI: InChI=1S/C30H41ClN2O8/c1-8-21(9-2)27(41-23-12-10-22(31)11-13-23)19(5)40-30(36)24(16-18(3)4)33-29(35)26-28(39-17-38-20(6)34)25(37-7)14-15-32-26/h10-15,18-19,21,24,27H,8-9,16-17H2,1-7H3,(H,33,35)/t19-,24-,27+/m0/s1
• InChIKey: VKGQMMBLDDOOLL-KKCLFWLVSA-N
• XLogP: 5.60
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.12
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 [(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-methylpentanoate?

The IUPAC name of [(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-methylpentanoate (CID 121466010) is [(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-methylpentanoate.

What is the SMILES notation for [(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-methylpentanoate?

The canonical SMILES for [(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-methylpentanoate is CCC(CC)[C@H](Oc1ccc(Cl)cc1)[C@H](C)OC(=O)[C@H](CC(C)C)NC(=O)c1nccc(OC)c1OCOC(C)=O.

What is the InChIKey of [(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-methylpentanoate?

The InChIKey is VKGQMMBLDDOOLL-KKCLFWLVSA-N. The full InChI is InChI=1S/C30H41ClN2O8/c1-8-21(9-2)27(41-23-12-10-22(31)11-13-23)19(5)40-30(36)24(16-18(3)4)33-29(35)26-28(39-17-38-20(6)34)25(37-7)14-15-32-26/h10-15,18-19,21,24,27H,8-9,16-17H2,1-7H3,(H,33,35)/t19-,24-,27+/m0/s1.

What are the key properties of [(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-methylpentanoate?

[(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-methylpentanoate has a molecular weight of 593.12 g/mol, XLogP of 5.60, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 121466010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).