[(2S,3R,4R)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C25H40N2O6 — CID 121465916

About [(2S,3R,4R)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(2S,3R,4R)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121465916) has the molecular formula C25H40N2O6 and a molecular weight of 464.60 g/mol. Its IUPAC name is [(2S,3R,4R)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [(2S,3R,4R)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• PubChem CID: 121465916
• Molecular Formula: C25H40N2O6
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.29
• IUPAC Name: [(2S,3R,4R)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• SMILES: CC[C@H](CCC(C)C)[C@@H](OCC1CC1)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1O
• InChI: InChI=1S/C25H40N2O6/c1-7-19(11-8-15(2)3)23(32-14-18-9-10-18)17(5)33-25(30)16(4)27-24(29)21-22(28)20(31-6)12-13-26-21/h12-13,15-19,23,28H,7-11,14H2,1-6H3,(H,27,29)/t16-,17-,19+,23-/m0/s1
• InChIKey: YVPBMSBLYNAOCT-QQSSDERHSA-N
• XLogP: 4.10
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.60
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The IUPAC name of [(2S,3R,4R)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 121465916) is [(2S,3R,4R)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

What is the SMILES notation for [(2S,3R,4R)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The canonical SMILES for [(2S,3R,4R)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is CC[C@H](CCC(C)C)[C@@H](OCC1CC1)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1O.

What is the InChIKey of [(2S,3R,4R)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The InChIKey is YVPBMSBLYNAOCT-QQSSDERHSA-N. The full InChI is InChI=1S/C25H40N2O6/c1-7-19(11-8-15(2)3)23(32-14-18-9-10-18)17(5)33-25(30)16(4)27-24(29)21-22(28)20(31-6)12-13-26-21/h12-13,15-19,23,28H,7-11,14H2,1-6H3,(H,27,29)/t16-,17-,19+,23-/m0/s1.

What are the key properties of [(2S,3R,4R)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

[(2S,3R,4R)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 464.60 g/mol, XLogP of 4.10, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121465916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).