(2S)-2-benzoyl-2,3,3-trimethylbutanedioic acid

C14H16O5 — CID 175533382

IUPAC(2S)-2-benzoyl-2,3,3-trimethylbutanedioic acid
SMILESCC(C)(C(=O)O)[C@](C)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C14H16O5/c1-13(2,11(16)17)14(3,12(18)19)10(15)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,16,17)(H,18,19)/t14-/m0/s1
InChIKeyLUGCENDPUUUKAQ-AWEZNQCLSA-N
MW264.28 g/mol
LogP2.07
Rot. Bonds5

About (2S)-2-benzoyl-2,3,3-trimethylbutanedioic acid

(2S)-2-benzoyl-2,3,3-trimethylbutanedioic acid (PubChem CID 175533382) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (2S)-2-benzoyl-2,3,3-trimethylbutanedioic acid.

Molecular Properties

Compound Name(2S)-2-benzoyl-2,3,3-trimethylbutanedioic acid
PubChem CID175533382
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(2S)-2-benzoyl-2,3,3-trimethylbutanedioic acid
SMILESCC(C)(C(=O)O)[C@](C)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C14H16O5/c1-13(2,11(16)17)14(3,12(18)19)10(15)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,16,17)(H,18,19)/t14-/m0/s1
InChIKeyLUGCENDPUUUKAQ-AWEZNQCLSA-N
XLogP2.07
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid
CID 141115442
tert-butyl 2-benzoyl-3,3,3-trifluoro-2-methylpropanoate
CID 102326768
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
2-bromo-1-phenyl-2-sulfanylpropan-1-one
CID 23463078
2-methyl-2-[(2-methyl-1-oxo-1-phenylpropan-2-yl)diazenyl]-1-phenylpropan-1-one
CID 12576841
(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 130366077
2-[dimethyl(phenyl)silyl]oxy-2-methyl-1-phenylpropan-1-one
CID 22163374
2-methyl-2-methylsulfanyl-1-phenylpropan-1-one
CID 19001344
3-benzamido-2,2,3-trimethylbutanoic acid
CID 65261450
2,2-dimethylpropane;diphenylmethanone
CID 159191976

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzoyl-2,3,3-trimethylbutanedioic acid?
The IUPAC name of (2S)-2-benzoyl-2,3,3-trimethylbutanedioic acid (CID 175533382) is (2S)-2-benzoyl-2,3,3-trimethylbutanedioic acid.
What is the SMILES notation for (2S)-2-benzoyl-2,3,3-trimethylbutanedioic acid?
The canonical SMILES for (2S)-2-benzoyl-2,3,3-trimethylbutanedioic acid is CC(C)(C(=O)O)[C@](C)(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of (2S)-2-benzoyl-2,3,3-trimethylbutanedioic acid?
The InChIKey is LUGCENDPUUUKAQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H16O5/c1-13(2,11(16)17)14(3,12(18)19)10(15)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,16,17)(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-benzoyl-2,3,3-trimethylbutanedioic acid?
(2S)-2-benzoyl-2,3,3-trimethylbutanedioic acid has a molecular weight of 264.28 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzoyl-2,3,3-trimethylbutanedioic acid is sourced from PubChem (CID 175533382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).