2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid

C24H28FNO6 — CID 110166299

IUPAC2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid
SMILESCc1ccc([C@H]2C[C@@](C)(NC(=O)CCO)C[C@@H](c3ccc(F)cc3)O2)c(OCC(=O)O)c1
InChIInChI=1S/C24H28FNO6/c1-15-3-8-18(19(11-15)31-14-23(29)30)21-13-24(2,26-22(28)9-10-27)12-20(32-21)16-4-6-17(25)7-5-16/h3-8,11,20-21,27H,9-10,12-14H2,1-2H3,(H,26,28)(H,29,30)/t20-,21+,24-/m0/s1
InChIKeyMMESAMQADFMIQD-IMSXRSKXSA-N
MW445.49 g/mol
LogP3.45
Rot. Bonds8

About 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid

2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid (PubChem CID 110166299) has the molecular formula C24H28FNO6 and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid
PubChem CID110166299
Molecular FormulaC24H28FNO6
Molecular Weight445.49 g/mol
Exact Mass445.19
IUPAC Name2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid
SMILESCc1ccc([C@H]2C[C@@](C)(NC(=O)CCO)C[C@@H](c3ccc(F)cc3)O2)c(OCC(=O)O)c1
InChIInChI=1S/C24H28FNO6/c1-15-3-8-18(19(11-15)31-14-23(29)30)21-13-24(2,26-22(28)9-10-27)12-20(32-21)16-4-6-17(25)7-5-16/h3-8,11,20-21,27H,9-10,12-14H2,1-2H3,(H,26,28)(H,29,30)/t20-,21+,24-/m0/s1
InChIKeyMMESAMQADFMIQD-IMSXRSKXSA-N
XLogP3.45
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

CID 70806407
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CID 110077631
CID 110077631
CID 110077634
CID 110077634
CID 110077637
CID 110077637
CID 110077638
CID 110077638
CID 110077639
CID 110077639
CID 110077642
CID 110077642
CID 110077645
CID 110077645
CID 110077646
CID 110077646
CID 110077649
CID 110077649
CID 110153092
CID 110153092

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid?
The IUPAC name of 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid (CID 110166299) is 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid is Cc1ccc([C@H]2C[C@@](C)(NC(=O)CCO)C[C@@H](c3ccc(F)cc3)O2)c(OCC(=O)O)c1.
What is the InChIKey of 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid?
The InChIKey is MMESAMQADFMIQD-IMSXRSKXSA-N. The full InChI is InChI=1S/C24H28FNO6/c1-15-3-8-18(19(11-15)31-14-23(29)30)21-13-24(2,26-22(28)9-10-27)12-20(32-21)16-4-6-17(25)7-5-16/h3-8,11,20-21,27H,9-10,12-14H2,1-2H3,(H,26,28)(H,29,30)/t20-,21+,24-/m0/s1.
What are the key properties of 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid?
2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid has a molecular weight of 445.49 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid is sourced from PubChem (CID 110166299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).