(2R)-2-[2-[(1R)-1-carboxy-2,2-dimethylpropoxy]carbonylbenzoyl]oxy-3,3-dimethylbutanoic acid

C20H26O8 — CID 102177244

IUPAC(2R)-2-[2-[(1R)-1-carboxy-2,2-dimethylpropoxy]carbonylbenzoyl]oxy-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](OC(=O)c1ccccc1C(=O)O[C@@H](C(=O)O)C(C)(C)C)C(=O)O
InChIInChI=1S/C20H26O8/c1-19(2,3)13(15(21)22)27-17(25)11-9-7-8-10-12(11)18(26)28-14(16(23)24)20(4,5)6/h7-10,13-14H,1-6H3,(H,21,22)(H,23,24)/t13-,14-/m0/s1
InChIKeyRLYRUSGVNIJFOK-KBPBESRZSA-N
MW394.42 g/mol
LogP3.00
Rot. Bonds6

About (2R)-2-[2-[(1R)-1-carboxy-2,2-dimethylpropoxy]carbonylbenzoyl]oxy-3,3-dimethylbutanoic acid

(2R)-2-[2-[(1R)-1-carboxy-2,2-dimethylpropoxy]carbonylbenzoyl]oxy-3,3-dimethylbutanoic acid (PubChem CID 102177244) has the molecular formula C20H26O8 and a molecular weight of 394.42 g/mol. Its IUPAC name is (2R)-2-[2-[(1R)-1-carboxy-2,2-dimethylpropoxy]carbonylbenzoyl]oxy-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[(1R)-1-carboxy-2,2-dimethylpropoxy]carbonylbenzoyl]oxy-3,3-dimethylbutanoic acid
PubChem CID102177244
Molecular FormulaC20H26O8
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Name(2R)-2-[2-[(1R)-1-carboxy-2,2-dimethylpropoxy]carbonylbenzoyl]oxy-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](OC(=O)c1ccccc1C(=O)O[C@@H](C(=O)O)C(C)(C)C)C(=O)O
InChIInChI=1S/C20H26O8/c1-19(2,3)13(15(21)22)27-17(25)11-9-7-8-10-12(11)18(26)28-14(16(23)24)20(4,5)6/h7-10,13-14H,1-6H3,(H,21,22)(H,23,24)/t13-,14-/m0/s1
InChIKeyRLYRUSGVNIJFOK-KBPBESRZSA-N
XLogP3.00
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[2-[(1R)-1-carboxy-2,2-dimethylpropoxy]carbonylbenzoyl]oxy-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
CID 66629183
bis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate
CID 67882160
propan-2-yl 2-(2-phenylpropan-2-yl)benzoate
CID 175400116
2,3-dibenzoyloxy-2-methoxybutanedioic acid
CID 90009144
3,3-dimethyl-2-(2-phenylmethoxyethoxy)butanoic acid
CID 67216614
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
2-(1-hydroxypropan-2-yloxycarbonyl)benzoate
CID 18629865
bis[2,4,4-trimethyl-5-(2-methylpropanoyloxy)-6-phenylhexan-3-yl] benzene-1,2-dicarboxylate
CID 66627159
(2S)-2-(tert-butylcarbamoyloxy)-3,3-dimethylbutanoic acid
CID 58690969
2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid
CID 174458904
2-[(1S,2R)-2-(methylamino)-1-phenylpropoxy]carbonylbenzoic acid
CID 89434507
ethane;2-(2-hydroxy-2-methyl-1-prop-2-enoyloxypropoxy)carbonylbenzoic acid
CID 174541973

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(1R)-1-carboxy-2,2-dimethylpropoxy]carbonylbenzoyl]oxy-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[2-[(1R)-1-carboxy-2,2-dimethylpropoxy]carbonylbenzoyl]oxy-3,3-dimethylbutanoic acid (CID 102177244) is (2R)-2-[2-[(1R)-1-carboxy-2,2-dimethylpropoxy]carbonylbenzoyl]oxy-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[2-[(1R)-1-carboxy-2,2-dimethylpropoxy]carbonylbenzoyl]oxy-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[2-[(1R)-1-carboxy-2,2-dimethylpropoxy]carbonylbenzoyl]oxy-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](OC(=O)c1ccccc1C(=O)O[C@@H](C(=O)O)C(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[2-[(1R)-1-carboxy-2,2-dimethylpropoxy]carbonylbenzoyl]oxy-3,3-dimethylbutanoic acid?
The InChIKey is RLYRUSGVNIJFOK-KBPBESRZSA-N. The full InChI is InChI=1S/C20H26O8/c1-19(2,3)13(15(21)22)27-17(25)11-9-7-8-10-12(11)18(26)28-14(16(23)24)20(4,5)6/h7-10,13-14H,1-6H3,(H,21,22)(H,23,24)/t13-,14-/m0/s1.
What are the key properties of (2R)-2-[2-[(1R)-1-carboxy-2,2-dimethylpropoxy]carbonylbenzoyl]oxy-3,3-dimethylbutanoic acid?
(2R)-2-[2-[(1R)-1-carboxy-2,2-dimethylpropoxy]carbonylbenzoyl]oxy-3,3-dimethylbutanoic acid has a molecular weight of 394.42 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(1R)-1-carboxy-2,2-dimethylpropoxy]carbonylbenzoyl]oxy-3,3-dimethylbutanoic acid is sourced from PubChem (CID 102177244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).