(2S,3R)-3-cyclopropyl-3-[3-[4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid

C26H25NO5 — CID 164822865

IUPAC(2S,3R)-3-cyclopropyl-3-[3-[4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(=O)O)c3)cc2)ccn1
InChIInChI=1S/C26H25NO5/c1-16(25(28)29)24(18-8-9-18)21-4-3-5-22(14-21)32-26(30)19-10-6-17(7-11-19)20-12-13-27-23(15-20)31-2/h3-7,10-16,18,24H,8-9H2,1-2H3,(H,28,29)/t16-,24-/m0/s1
InChIKeyZLWOIYRGJIDMSQ-FYSMJZIKSA-N
MW431.49 g/mol
LogP5.19
Rot. Bonds8

About (2S,3R)-3-cyclopropyl-3-[3-[4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[3-[4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid (PubChem CID 164822865) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[3-[4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[3-[4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid
PubChem CID164822865
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name(2S,3R)-3-cyclopropyl-3-[3-[4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(=O)O)c3)cc2)ccn1
InChIInChI=1S/C26H25NO5/c1-16(25(28)29)24(18-8-9-18)21-4-3-5-22(14-21)32-26(30)19-10-6-17(7-11-19)20-12-13-27-23(15-20)31-2/h3-7,10-16,18,24H,8-9H2,1-2H3,(H,28,29)/t16-,24-/m0/s1
InChIKeyZLWOIYRGJIDMSQ-FYSMJZIKSA-N
XLogP5.19
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-cyclopropyl-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118296116
3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid
CID 166769490
(2S,3R)-3-cyclopropyl-3-[(2S)-2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 137333449
(3S)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid
CID 164822897
(2S)-3-cyclopropyl-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294016
(2S,3R)-3-cyclopropyl-3-[2-[2-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294262
(2S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294185
[3-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
CID 164822894
2-cyclopropyl-2-(3-methoxyphenyl)acetic acid
CID 82024075
(2S,3R)-3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoic acid
CID 118296164
2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid
CID 172678228
3-cyclopropyl-2-methyl-3-[3-[[3-(1H-pyrazol-5-yloxy)cyclobutyl]methoxy]phenyl]propanoic acid
CID 123445649

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid (CID 164822865) is (2S,3R)-3-cyclopropyl-3-[3-[4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[3-[4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[3-[4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid is COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(=O)O)c3)cc2)ccn1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[3-[4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid?
The InChIKey is ZLWOIYRGJIDMSQ-FYSMJZIKSA-N. The full InChI is InChI=1S/C26H25NO5/c1-16(25(28)29)24(18-8-9-18)21-4-3-5-22(14-21)32-26(30)19-10-6-17(7-11-19)20-12-13-27-23(15-20)31-2/h3-7,10-16,18,24H,8-9H2,1-2H3,(H,28,29)/t16-,24-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[3-[4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[3-[4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid has a molecular weight of 431.49 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-3-[3-[4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 164822865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).