2-[3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-8-(1,3-oxazol-2-yl)-2,6-dioxopurin-1-yl]-2-methylpropanoic acid

C25H29N5O7 — CID 121286750

IUPAC2-[3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-8-(1,3-oxazol-2-yl)-2,6-dioxopurin-1-yl]-2-methylpropanoic acid
SMILESCOc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1nc(-c1ncco1)n2C)OC(C)C
InChIInChI=1S/C25H29N5O7/c1-14(2)37-17(15-9-7-8-10-16(15)35-6)13-29-19-18(28(5)20(27-19)21-26-11-12-36-21)22(31)30(24(29)34)25(3,4)23(32)33/h7-12,14,17H,13H2,1-6H3,(H,32,33)/t17-/m0/s1
InChIKeyUQHFBJJPUMOEMF-KRWDZBQOSA-N
MW511.54 g/mol
LogP2.55
Rot. Bonds9

About 2-[3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-8-(1,3-oxazol-2-yl)-2,6-dioxopurin-1-yl]-2-methylpropanoic acid

2-[3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-8-(1,3-oxazol-2-yl)-2,6-dioxopurin-1-yl]-2-methylpropanoic acid (PubChem CID 121286750) has the molecular formula C25H29N5O7 and a molecular weight of 511.54 g/mol. Its IUPAC name is 2-[3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-8-(1,3-oxazol-2-yl)-2,6-dioxopurin-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-8-(1,3-oxazol-2-yl)-2,6-dioxopurin-1-yl]-2-methylpropanoic acid
PubChem CID121286750
Molecular FormulaC25H29N5O7
Molecular Weight511.54 g/mol
Exact Mass511.21
IUPAC Name2-[3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-8-(1,3-oxazol-2-yl)-2,6-dioxopurin-1-yl]-2-methylpropanoic acid
SMILESCOc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1nc(-c1ncco1)n2C)OC(C)C
InChIInChI=1S/C25H29N5O7/c1-14(2)37-17(15-9-7-8-10-16(15)35-6)13-29-19-18(28(5)20(27-19)21-26-11-12-36-21)22(31)30(24(29)34)25(3,4)23(32)33/h7-12,14,17H,13H2,1-6H3,(H,32,33)/t17-/m0/s1
InChIKeyUQHFBJJPUMOEMF-KRWDZBQOSA-N
XLogP2.55
TPSA143.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-8-(1,3-oxazol-2-yl)-2,6-dioxopurin-1-yl]-2-methylpropanoic acid with MolForge

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Related Compounds

6-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;bis(7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-(2-oxopropyl)thieno[3,2-c]pyridin-4-one);3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-1-(2-methyl-3-oxobutan-2-yl)-8-(1,3-oxazol-2-yl)purine-2,6-dione
CID 158698682
2-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxofuro[3,2-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 169443402
2-[6-ethyl-1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 129222875
2-[1-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 160607571
bis(2-[1-[(2R)-2-[[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid);2-[1-[(2R)-2-[[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 167616658
2-[1-[2-[[(3aR,6aS)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 135259391
2-[1-[(2R)-2-[[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[[(3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;bis(2-[1-[(2S)-2-[[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid)
CID 167686222
2-[1-[2-[[(3aR)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 159208537
2-[1-[2-[[(2S,3aS,6aR)-4,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 135240027
2-[1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxo-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 146263869
2-methyl-2-[5-methyl-1-[(2R)-2-(oxan-4-yloxy)-2-(2-propan-2-yloxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 71570708
2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-(2-propan-2-yloxyphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 123287100

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-8-(1,3-oxazol-2-yl)-2,6-dioxopurin-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-8-(1,3-oxazol-2-yl)-2,6-dioxopurin-1-yl]-2-methylpropanoic acid (CID 121286750) is 2-[3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-8-(1,3-oxazol-2-yl)-2,6-dioxopurin-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-8-(1,3-oxazol-2-yl)-2,6-dioxopurin-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-8-(1,3-oxazol-2-yl)-2,6-dioxopurin-1-yl]-2-methylpropanoic acid is COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1nc(-c1ncco1)n2C)OC(C)C.
What is the InChIKey of 2-[3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-8-(1,3-oxazol-2-yl)-2,6-dioxopurin-1-yl]-2-methylpropanoic acid?
The InChIKey is UQHFBJJPUMOEMF-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29N5O7/c1-14(2)37-17(15-9-7-8-10-16(15)35-6)13-29-19-18(28(5)20(27-19)21-26-11-12-36-21)22(31)30(24(29)34)25(3,4)23(32)33/h7-12,14,17H,13H2,1-6H3,(H,32,33)/t17-/m0/s1.
What are the key properties of 2-[3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-8-(1,3-oxazol-2-yl)-2,6-dioxopurin-1-yl]-2-methylpropanoic acid?
2-[3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-8-(1,3-oxazol-2-yl)-2,6-dioxopurin-1-yl]-2-methylpropanoic acid has a molecular weight of 511.54 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-8-(1,3-oxazol-2-yl)-2,6-dioxopurin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 121286750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).