2-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]pentanoic acid;2,2,3-tris[ethoxy(hydroxy)phosphoryl]pentanoic acid

C36H60NO16P3 — CID 87792446

IUPAC2-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]pentanoic acid;2,2,3-tris[ethoxy(hydroxy)phosphoryl]pentanoic acid
SMILESCCCC(CC[C@@H]1CCC[C@H](OCc2nc(-c3cccc(OC)c3)oc2C)C1)C(=O)O.CCOP(=O)(O)C(CC)C(C(=O)O)(P(=O)(O)OCC)P(=O)(O)OCC
InChIInChI=1S/C25H35NO5.C11H25O11P3/c1-4-7-19(25(27)28)13-12-18-8-5-11-22(14-18)30-16-23-17(2)31-24(26-23)20-9-6-10-21(15-20)29-3;1-5-9(23(14,15)20-6-2)11(10(12)13,24(16,17)21-7-3)25(18,19)22-8-4/h6,9-10,15,18-19,22H,4-5,7-8,11-14,16H2,1-3H3,(H,27,28);9H,5-8H2,1-4H3,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t18-,19?,22-;/m0./s1
InChIKeyLMCOGMAURXRBBQ-BSODGEBUSA-N
MW855.79 g/mol
LogP8.23
Rot. Bonds23

About 2-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]pentanoic acid;2,2,3-tris[ethoxy(hydroxy)phosphoryl]pentanoic acid

2-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]pentanoic acid;2,2,3-tris[ethoxy(hydroxy)phosphoryl]pentanoic acid (PubChem CID 87792446) has the molecular formula C36H60NO16P3 and a molecular weight of 855.79 g/mol. Its IUPAC name is 2-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]pentanoic acid;2,2,3-tris[ethoxy(hydroxy)phosphoryl]pentanoic acid.

Molecular Properties

Compound Name2-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]pentanoic acid;2,2,3-tris[ethoxy(hydroxy)phosphoryl]pentanoic acid
PubChem CID87792446
Molecular FormulaC36H60NO16P3
Molecular Weight855.79 g/mol
Exact Mass855.31
IUPAC Name2-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]pentanoic acid;2,2,3-tris[ethoxy(hydroxy)phosphoryl]pentanoic acid
SMILESCCCC(CC[C@@H]1CCC[C@H](OCc2nc(-c3cccc(OC)c3)oc2C)C1)C(=O)O.CCOP(=O)(O)C(CC)C(C(=O)O)(P(=O)(O)OCC)P(=O)(O)OCC
InChIInChI=1S/C25H35NO5.C11H25O11P3/c1-4-7-19(25(27)28)13-12-18-8-5-11-22(14-18)30-16-23-17(2)31-24(26-23)20-9-6-10-21(15-20)29-3;1-5-9(23(14,15)20-6-2)11(10(12)13,24(16,17)21-7-3)25(18,19)22-8-4/h6,9-10,15,18-19,22H,4-5,7-8,11-14,16H2,1-3H3,(H,27,28);9H,5-8H2,1-4H3,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t18-,19?,22-;/m0./s1
InChIKeyLMCOGMAURXRBBQ-BSODGEBUSA-N
XLogP8.23
TPSA258.68 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.79
LogP ≤ 58.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]pentanoic acid;2,2,3-tris[ethoxy(hydroxy)phosphoryl]pentanoic acid with MolForge

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Related Compounds

2-ethoxy-3-[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid;4-(iodomethyl)-2-(3-methoxyphenyl)-5-methyl-1,3-oxazole
CID 68880983
2-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid
CID 58934130
2-[(4-methoxyphenoxy)carbonyl-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]amino]-3-methylbutanoic acid
CID 69240912
2-hydroxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 70809233
2-[2-[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]pentanoic acid
CID 59659260
2-methyl-2-[[3-[(5-methyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid
CID 73031542
(2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
CID 59659267
4-(iodomethyl)-2-(3-methoxyphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylpropoxy)propanoic acid
CID 68880366
3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 142676390
2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid
CID 58934194
2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid
CID 69244491
2-ethoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid
CID 59659291

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]pentanoic acid;2,2,3-tris[ethoxy(hydroxy)phosphoryl]pentanoic acid?
The IUPAC name of 2-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]pentanoic acid;2,2,3-tris[ethoxy(hydroxy)phosphoryl]pentanoic acid (CID 87792446) is 2-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]pentanoic acid;2,2,3-tris[ethoxy(hydroxy)phosphoryl]pentanoic acid.
What is the SMILES notation for 2-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]pentanoic acid;2,2,3-tris[ethoxy(hydroxy)phosphoryl]pentanoic acid?
The canonical SMILES for 2-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]pentanoic acid;2,2,3-tris[ethoxy(hydroxy)phosphoryl]pentanoic acid is CCCC(CC[C@@H]1CCC[C@H](OCc2nc(-c3cccc(OC)c3)oc2C)C1)C(=O)O.CCOP(=O)(O)C(CC)C(C(=O)O)(P(=O)(O)OCC)P(=O)(O)OCC.
What is the InChIKey of 2-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]pentanoic acid;2,2,3-tris[ethoxy(hydroxy)phosphoryl]pentanoic acid?
The InChIKey is LMCOGMAURXRBBQ-BSODGEBUSA-N. The full InChI is InChI=1S/C25H35NO5.C11H25O11P3/c1-4-7-19(25(27)28)13-12-18-8-5-11-22(14-18)30-16-23-17(2)31-24(26-23)20-9-6-10-21(15-20)29-3;1-5-9(23(14,15)20-6-2)11(10(12)13,24(16,17)21-7-3)25(18,19)22-8-4/h6,9-10,15,18-19,22H,4-5,7-8,11-14,16H2,1-3H3,(H,27,28);9H,5-8H2,1-4H3,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t18-,19?,22-;/m0./s1.
What are the key properties of 2-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]pentanoic acid;2,2,3-tris[ethoxy(hydroxy)phosphoryl]pentanoic acid?
2-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]pentanoic acid;2,2,3-tris[ethoxy(hydroxy)phosphoryl]pentanoic acid has a molecular weight of 855.79 g/mol, XLogP of 8.23, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]pentanoic acid;2,2,3-tris[ethoxy(hydroxy)phosphoryl]pentanoic acid is sourced from PubChem (CID 87792446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).