(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid

C12H10O9 — CID 171380866

IUPAC(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
SMILESO=C(O)O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H10O9/c13-9(14)7(8(10(15)16)21-12(18)19)20-11(17)6-4-2-1-3-5-6/h1-5,7-8H,(H,13,14)(H,15,16)(H,18,19)/t7-,8-/m0/s1
InChIKeyCSCDFQYPPPVDDB-YUMQZZPRSA-N
MW298.20 g/mol
LogP0.44
Rot. Bonds6

About (2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid

(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid (PubChem CID 171380866) has the molecular formula C12H10O9 and a molecular weight of 298.20 g/mol. Its IUPAC name is (2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
PubChem CID171380866
Molecular FormulaC12H10O9
Molecular Weight298.20 g/mol
Exact Mass298.03
IUPAC Name(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
SMILESO=C(O)O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H10O9/c13-9(14)7(8(10(15)16)21-12(18)19)20-11(17)6-4-2-1-3-5-6/h1-5,7-8H,(H,13,14)(H,15,16)(H,18,19)/t7-,8-/m0/s1
InChIKeyCSCDFQYPPPVDDB-YUMQZZPRSA-N
XLogP0.44
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
[(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium
CID 162457899
2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate
CID 3250275
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
(2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301714
2-amino-3-benzoyloxybutanedioic acid
CID 10198923
2-benzoyloxy-3-hydroxybutanedioic acid;hydrate
CID 70424057
2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid
CID 174297742
2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid
CID 68754438
(2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 14143478
(2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid
CID 132579135
(2R,3R)-2,3-dibenzoyloxy-4-(cyclohexylamino)-4-oxobutanoic acid
CID 26476592

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid?
The IUPAC name of (2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid (CID 171380866) is (2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid.
What is the SMILES notation for (2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid?
The canonical SMILES for (2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid is O=C(O)O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid?
The InChIKey is CSCDFQYPPPVDDB-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H10O9/c13-9(14)7(8(10(15)16)21-12(18)19)20-11(17)6-4-2-1-3-5-6/h1-5,7-8H,(H,13,14)(H,15,16)(H,18,19)/t7-,8-/m0/s1.
What are the key properties of (2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid?
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid has a molecular weight of 298.20 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid is sourced from PubChem (CID 171380866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).