(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid

C12H14O4 — CID 71352827

IUPAC(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
SMILESCOC(=O)C[C@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C12H14O4/c1-16-12(15)8-10(7-11(13)14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeySIXBYMVOMYSSOW-JTQLQIEISA-N
MW222.24 g/mol
LogP1.81
Rot. Bonds5

About (3S)-5-methoxy-5-oxo-3-phenylpentanoic acid

(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid (PubChem CID 71352827) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (3S)-5-methoxy-5-oxo-3-phenylpentanoic acid.

Molecular Properties

Compound Name(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
PubChem CID71352827
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
SMILESCOC(=O)C[C@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C12H14O4/c1-16-12(15)8-10(7-11(13)14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeySIXBYMVOMYSSOW-JTQLQIEISA-N
XLogP1.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 44516385
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
methyl 4-amino-3-phenylbutanoate;hydrochloride
CID 68748102
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid
CID 45116505
methyl 3-phenylundecanoate
CID 608715
methyl (3R)-5-cyclopentylsulfanyl-5-oxo-3-phenylpentanoate
CID 71813244
ethane;3-phenylpentanoic acid
CID 142147200
1-O-methyl 5-O-[(1R)-1-naphthalen-1-ylethyl] (3S)-3-phenylpentanedioate
CID 100987751
5-(4-methoxyanilino)-5-oxo-3-phenylpentanoic acid
CID 2812800
5-anilino-5-oxo-3-phenylpentanoic acid
CID 2812279
methyl 5-hydroxy-3-oxo-5-phenylpentanoate
CID 11020460

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methoxy-5-oxo-3-phenylpentanoic acid?
The IUPAC name of (3S)-5-methoxy-5-oxo-3-phenylpentanoic acid (CID 71352827) is (3S)-5-methoxy-5-oxo-3-phenylpentanoic acid.
What is the SMILES notation for (3S)-5-methoxy-5-oxo-3-phenylpentanoic acid?
The canonical SMILES for (3S)-5-methoxy-5-oxo-3-phenylpentanoic acid is COC(=O)C[C@H](CC(=O)O)c1ccccc1.
What is the InChIKey of (3S)-5-methoxy-5-oxo-3-phenylpentanoic acid?
The InChIKey is SIXBYMVOMYSSOW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14O4/c1-16-12(15)8-10(7-11(13)14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (3S)-5-methoxy-5-oxo-3-phenylpentanoic acid?
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methoxy-5-oxo-3-phenylpentanoic acid is sourced from PubChem (CID 71352827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).