(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid

C12H14O4 — CID 879209

IUPAC(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O4/c1-2-16-12(15)10(11(13)14)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyKDDBSOXJYRJAGU-JTQLQIEISA-N
MW222.24 g/mol
LogP1.49
Rot. Bonds5

About (2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid

(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid (PubChem CID 879209) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
PubChem CID879209
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O4/c1-2-16-12(15)10(11(13)14)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyKDDBSOXJYRJAGU-JTQLQIEISA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid
CID 174946151
diethyl 2-(2-methyl-3-phenylpropyl)propanedioate
CID 174407288
ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate
CID 57483942
ethyl (2R)-2-benzyl-3-oxononanoate
CID 102294335
ethyl (Z)-2-benzyl-3-fluorohex-3-enoate
CID 176961783
ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate
CID 3804703
ethyl 2-benzyl-3-[methoxy(methyl)amino]-3-oxopropanoate
CID 59364045
3-benzyl-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 69330508
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate
CID 102294330

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid?
The IUPAC name of (2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid (CID 879209) is (2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid is CCOC(=O)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid?
The InChIKey is KDDBSOXJYRJAGU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14O4/c1-2-16-12(15)10(11(13)14)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid?
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid is sourced from PubChem (CID 879209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).