2-[[(2S)-1-[5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid

C23H28N2O6 — CID 67306904

IUPAC2-[[(2S)-1-[5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid
SMILESCOc1ccc(-c2coc3ncnc(OC[C@H](C)OCC(C(=O)O)C(C)(C)C)c23)cc1
InChIInChI=1S/C23H28N2O6/c1-14(29-12-18(22(26)27)23(2,3)4)10-30-20-19-17(11-31-21(19)25-13-24-20)15-6-8-16(28-5)9-7-15/h6-9,11,13-14,18H,10,12H2,1-5H3,(H,26,27)/t14-,18?/m0/s1
InChIKeyLQZXLJNQUGXASU-PIVQAISJSA-N
MW428.49 g/mol
LogP4.43
Rot. Bonds9

About 2-[[(2S)-1-[5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid

2-[[(2S)-1-[5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid (PubChem CID 67306904) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[[(2S)-1-[5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid
PubChem CID67306904
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name2-[[(2S)-1-[5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid
SMILESCOc1ccc(-c2coc3ncnc(OC[C@H](C)OCC(C(=O)O)C(C)(C)C)c23)cc1
InChIInChI=1S/C23H28N2O6/c1-14(29-12-18(22(26)27)23(2,3)4)10-30-20-19-17(11-31-21(19)25-13-24-20)15-6-8-16(28-5)9-7-15/h6-9,11,13-14,18H,10,12H2,1-5H3,(H,26,27)/t14-,18?/m0/s1
InChIKeyLQZXLJNQUGXASU-PIVQAISJSA-N
XLogP4.43
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[(2S)-1-[5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid (CID 67306904) is 2-[[(2S)-1-[5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[(2S)-1-[5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[(2S)-1-[5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid is COc1ccc(-c2coc3ncnc(OC[C@H](C)OCC(C(=O)O)C(C)(C)C)c23)cc1.
What is the InChIKey of 2-[[(2S)-1-[5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid?
The InChIKey is LQZXLJNQUGXASU-PIVQAISJSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-14(29-12-18(22(26)27)23(2,3)4)10-30-20-19-17(11-31-21(19)25-13-24-20)15-6-8-16(28-5)9-7-15/h6-9,11,13-14,18H,10,12H2,1-5H3,(H,26,27)/t14-,18?/m0/s1.
What are the key properties of 2-[[(2S)-1-[5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid?
2-[[(2S)-1-[5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid has a molecular weight of 428.49 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67306904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).