3-[(7aS)-7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(hydroxymethyl)-2-oxo-5,7-dihydro-1H-furo[3,4-d]pyrimidin-3-yl]propanoic acid

C22H29ClN2O5 — CID 139548600

IUPAC3-[(7aS)-7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(hydroxymethyl)-2-oxo-5,7-dihydro-1H-furo[3,4-d]pyrimidin-3-yl]propanoic acid
SMILESCC(C)(C)CCc1ccc([C@@]23COC(CO)C2=CN(CCC(=O)O)C(=O)N3)cc1Cl
InChIInChI=1S/C22H29ClN2O5/c1-21(2,3)8-6-14-4-5-15(10-17(14)23)22-13-30-18(12-26)16(22)11-25(20(29)24-22)9-7-19(27)28/h4-5,10-11,18,26H,6-9,12-13H2,1-3H3,(H,24,29)(H,27,28)/t18?,22-/m0/s1
InChIKeyWFTYORKFLQFRKW-YSYXNDDBSA-N
MW436.94 g/mol
LogP3.29
Rot. Bonds7

About 3-[(7aS)-7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(hydroxymethyl)-2-oxo-5,7-dihydro-1H-furo[3,4-d]pyrimidin-3-yl]propanoic acid

3-[(7aS)-7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(hydroxymethyl)-2-oxo-5,7-dihydro-1H-furo[3,4-d]pyrimidin-3-yl]propanoic acid (PubChem CID 139548600) has the molecular formula C22H29ClN2O5 and a molecular weight of 436.94 g/mol. Its IUPAC name is 3-[(7aS)-7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(hydroxymethyl)-2-oxo-5,7-dihydro-1H-furo[3,4-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(7aS)-7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(hydroxymethyl)-2-oxo-5,7-dihydro-1H-furo[3,4-d]pyrimidin-3-yl]propanoic acid
PubChem CID139548600
Molecular FormulaC22H29ClN2O5
Molecular Weight436.94 g/mol
Exact Mass436.18
IUPAC Name3-[(7aS)-7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(hydroxymethyl)-2-oxo-5,7-dihydro-1H-furo[3,4-d]pyrimidin-3-yl]propanoic acid
SMILESCC(C)(C)CCc1ccc([C@@]23COC(CO)C2=CN(CCC(=O)O)C(=O)N3)cc1Cl
InChIInChI=1S/C22H29ClN2O5/c1-21(2,3)8-6-14-4-5-15(10-17(14)23)22-13-30-18(12-26)16(22)11-25(20(29)24-22)9-7-19(27)28/h4-5,10-11,18,26H,6-9,12-13H2,1-3H3,(H,24,29)(H,27,28)/t18?,22-/m0/s1
InChIKeyWFTYORKFLQFRKW-YSYXNDDBSA-N
XLogP3.29
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid
CID 139548664
3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(cyanomethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid
CID 139548562
3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]propanoic acid
CID 139548735
3-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]propanoic acid
CID 139548630
4-[(6R)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-(oxan-4-yl)-2-oxo-1H-pyrimidin-3-yl]butanoic acid
CID 121467422
4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-cyclohexyl-6-methyl-2-oxo-1H-pyrimidin-3-yl]butanoic acid
CID 121467302
4-[(6R)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-3-yl]pent-4-enoic acid
CID 139548578
chloromethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate
CID 146780715
4-[6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]butanoic acid
CID 121467408
ethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-5-(2-phenylmethoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate
CID 139530177
3-[(4aR)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8,8-dimethyl-3-oxo-4,5,6,7-tetrahydroisoquinolin-2-yl]propanoic acid
CID 160966303
3-[4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8,8-dimethyl-3-oxo-4,5,6,7-tetrahydroisoquinolin-2-yl]propanoic acid
CID 160966305

Frequently Asked Questions

What is the IUPAC name of 3-[(7aS)-7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(hydroxymethyl)-2-oxo-5,7-dihydro-1H-furo[3,4-d]pyrimidin-3-yl]propanoic acid?
The IUPAC name of 3-[(7aS)-7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(hydroxymethyl)-2-oxo-5,7-dihydro-1H-furo[3,4-d]pyrimidin-3-yl]propanoic acid (CID 139548600) is 3-[(7aS)-7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(hydroxymethyl)-2-oxo-5,7-dihydro-1H-furo[3,4-d]pyrimidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(7aS)-7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(hydroxymethyl)-2-oxo-5,7-dihydro-1H-furo[3,4-d]pyrimidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(7aS)-7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(hydroxymethyl)-2-oxo-5,7-dihydro-1H-furo[3,4-d]pyrimidin-3-yl]propanoic acid is CC(C)(C)CCc1ccc([C@@]23COC(CO)C2=CN(CCC(=O)O)C(=O)N3)cc1Cl.
What is the InChIKey of 3-[(7aS)-7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(hydroxymethyl)-2-oxo-5,7-dihydro-1H-furo[3,4-d]pyrimidin-3-yl]propanoic acid?
The InChIKey is WFTYORKFLQFRKW-YSYXNDDBSA-N. The full InChI is InChI=1S/C22H29ClN2O5/c1-21(2,3)8-6-14-4-5-15(10-17(14)23)22-13-30-18(12-26)16(22)11-25(20(29)24-22)9-7-19(27)28/h4-5,10-11,18,26H,6-9,12-13H2,1-3H3,(H,24,29)(H,27,28)/t18?,22-/m0/s1.
What are the key properties of 3-[(7aS)-7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(hydroxymethyl)-2-oxo-5,7-dihydro-1H-furo[3,4-d]pyrimidin-3-yl]propanoic acid?
3-[(7aS)-7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(hydroxymethyl)-2-oxo-5,7-dihydro-1H-furo[3,4-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 436.94 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7aS)-7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(hydroxymethyl)-2-oxo-5,7-dihydro-1H-furo[3,4-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 139548600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).