(2R,3S)-2-[(4-bromophenyl)methyl]-4-ethoxy-3-hydroxy-4-oxobutanoic acid

C13H15BrO5 — CID 58075972

IUPAC(2R,3S)-2-[(4-bromophenyl)methyl]-4-ethoxy-3-hydroxy-4-oxobutanoic acid
SMILESCCOC(=O)[C@@H](O)[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H15BrO5/c1-2-19-13(18)11(15)10(12(16)17)7-8-3-5-9(14)6-4-8/h3-6,10-11,15H,2,7H2,1H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyMARQNQPWBNASTH-MNOVXSKESA-N
MW331.16 g/mol
LogP1.62
Rot. Bonds6

About (2R,3S)-2-[(4-bromophenyl)methyl]-4-ethoxy-3-hydroxy-4-oxobutanoic acid

(2R,3S)-2-[(4-bromophenyl)methyl]-4-ethoxy-3-hydroxy-4-oxobutanoic acid (PubChem CID 58075972) has the molecular formula C13H15BrO5 and a molecular weight of 331.16 g/mol. Its IUPAC name is (2R,3S)-2-[(4-bromophenyl)methyl]-4-ethoxy-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[(4-bromophenyl)methyl]-4-ethoxy-3-hydroxy-4-oxobutanoic acid
PubChem CID58075972
Molecular FormulaC13H15BrO5
Molecular Weight331.16 g/mol
Exact Mass330.01
IUPAC Name(2R,3S)-2-[(4-bromophenyl)methyl]-4-ethoxy-3-hydroxy-4-oxobutanoic acid
SMILESCCOC(=O)[C@@H](O)[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H15BrO5/c1-2-19-13(18)11(15)10(12(16)17)7-8-3-5-9(14)6-4-8/h3-6,10-11,15H,2,7H2,1H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyMARQNQPWBNASTH-MNOVXSKESA-N
XLogP1.62
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(4-bromophenyl)methyl]-4-ethoxy-3-hydroxy-4-oxobutanoic acid?
The IUPAC name of (2R,3S)-2-[(4-bromophenyl)methyl]-4-ethoxy-3-hydroxy-4-oxobutanoic acid (CID 58075972) is (2R,3S)-2-[(4-bromophenyl)methyl]-4-ethoxy-3-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for (2R,3S)-2-[(4-bromophenyl)methyl]-4-ethoxy-3-hydroxy-4-oxobutanoic acid?
The canonical SMILES for (2R,3S)-2-[(4-bromophenyl)methyl]-4-ethoxy-3-hydroxy-4-oxobutanoic acid is CCOC(=O)[C@@H](O)[C@@H](Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2R,3S)-2-[(4-bromophenyl)methyl]-4-ethoxy-3-hydroxy-4-oxobutanoic acid?
The InChIKey is MARQNQPWBNASTH-MNOVXSKESA-N. The full InChI is InChI=1S/C13H15BrO5/c1-2-19-13(18)11(15)10(12(16)17)7-8-3-5-9(14)6-4-8/h3-6,10-11,15H,2,7H2,1H3,(H,16,17)/t10-,11+/m1/s1.
What are the key properties of (2R,3S)-2-[(4-bromophenyl)methyl]-4-ethoxy-3-hydroxy-4-oxobutanoic acid?
(2R,3S)-2-[(4-bromophenyl)methyl]-4-ethoxy-3-hydroxy-4-oxobutanoic acid has a molecular weight of 331.16 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(4-bromophenyl)methyl]-4-ethoxy-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 58075972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).