(2S,3S)-2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-3-hydroxybutanedioic acid

C19H17FO7 — CID 175270998

IUPAC(2S,3S)-2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-3-hydroxybutanedioic acid
SMILESCC(C(=O)O[C@H](C(=O)O)[C@H](O)C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C19H17FO7/c1-10(19(26)27-16(18(24)25)15(21)17(22)23)12-7-8-13(14(20)9-12)11-5-3-2-4-6-11/h2-10,15-16,21H,1H3,(H,22,23)(H,24,25)/t10?,15-,16-/m0/s1
InChIKeySMAWHIJPQPJLSP-OSNLWWKQSA-N
MW376.34 g/mol
LogP2.04
Rot. Bonds7

About (2S,3S)-2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-3-hydroxybutanedioic acid

(2S,3S)-2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-3-hydroxybutanedioic acid (PubChem CID 175270998) has the molecular formula C19H17FO7 and a molecular weight of 376.34 g/mol. Its IUPAC name is (2S,3S)-2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-3-hydroxybutanedioic acid
PubChem CID175270998
Molecular FormulaC19H17FO7
Molecular Weight376.34 g/mol
Exact Mass376.10
IUPAC Name(2S,3S)-2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-3-hydroxybutanedioic acid
SMILESCC(C(=O)O[C@H](C(=O)O)[C@H](O)C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C19H17FO7/c1-10(19(26)27-16(18(24)25)15(21)17(22)23)12-7-8-13(14(20)9-12)11-5-3-2-4-6-11/h2-10,15-16,21H,1H3,(H,22,23)(H,24,25)/t10?,15-,16-/m0/s1
InChIKeySMAWHIJPQPJLSP-OSNLWWKQSA-N
XLogP2.04
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-3-hydroxybutanedioic acid?
The IUPAC name of (2S,3S)-2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-3-hydroxybutanedioic acid (CID 175270998) is (2S,3S)-2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-3-hydroxybutanedioic acid.
What is the SMILES notation for (2S,3S)-2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-3-hydroxybutanedioic acid?
The canonical SMILES for (2S,3S)-2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-3-hydroxybutanedioic acid is CC(C(=O)O[C@H](C(=O)O)[C@H](O)C(=O)O)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of (2S,3S)-2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-3-hydroxybutanedioic acid?
The InChIKey is SMAWHIJPQPJLSP-OSNLWWKQSA-N. The full InChI is InChI=1S/C19H17FO7/c1-10(19(26)27-16(18(24)25)15(21)17(22)23)12-7-8-13(14(20)9-12)11-5-3-2-4-6-11/h2-10,15-16,21H,1H3,(H,22,23)(H,24,25)/t10?,15-,16-/m0/s1.
What are the key properties of (2S,3S)-2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-3-hydroxybutanedioic acid?
(2S,3S)-2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-3-hydroxybutanedioic acid has a molecular weight of 376.34 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-3-hydroxybutanedioic acid is sourced from PubChem (CID 175270998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).