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

C30H35N3O8S — CID 71570708

IUPAC2-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
SMILESCc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OC1CCOCC1)c1ccccc1OC(C)C
InChIInChI=1S/C30H35N3O8S/c1-17(2)40-21-9-7-6-8-20(21)22(41-19-10-13-38-14-11-19)16-32-27-23(18(3)24(42-27)25-31-12-15-39-25)26(34)33(29(32)37)30(4,5)28(35)36/h6-9,12,15,17,19,22H,10-11,13-14,16H2,1-5H3,(H,35,36)/t22-/m0/s1
InChIKeyBKFMYYRREIOBAW-QFIPXVFZSA-N
MW597.69 g/mol
LogP4.73
Rot. Bonds10

About 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

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 (PubChem CID 71570708) has the molecular formula C30H35N3O8S and a molecular weight of 597.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID71570708
Molecular FormulaC30H35N3O8S
Molecular Weight597.69 g/mol
Exact Mass597.21
IUPAC Name2-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
SMILESCc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OC1CCOCC1)c1ccccc1OC(C)C
InChIInChI=1S/C30H35N3O8S/c1-17(2)40-21-9-7-6-8-20(21)22(41-19-10-13-38-14-11-19)16-32-27-23(18(3)24(42-27)25-31-12-15-39-25)26(34)33(29(32)37)30(4,5)28(35)36/h6-9,12,15,17,19,22H,10-11,13-14,16H2,1-5H3,(H,35,36)/t22-/m0/s1
InChIKeyBKFMYYRREIOBAW-QFIPXVFZSA-N
XLogP4.73
TPSA135.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.69
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OC1CCOCC1)c1ccccc1OC(C)C.
What is the InChIKey of 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?
The InChIKey is BKFMYYRREIOBAW-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H35N3O8S/c1-17(2)40-21-9-7-6-8-20(21)22(41-19-10-13-38-14-11-19)16-32-27-23(18(3)24(42-27)25-31-12-15-39-25)26(34)33(29(32)37)30(4,5)28(35)36/h6-9,12,15,17,19,22H,10-11,13-14,16H2,1-5H3,(H,35,36)/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 597.69 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71570708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).