(2R)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoic acid

C13H15NO4 — CID 174621925

IUPAC(2R)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoic acid
SMILES[H]/N=C(/C(=O)OCc1ccccc1)[C@@H](CC)C(=O)O
InChIInChI=1S/C13H15NO4/c1-2-10(12(15)16)11(14)13(17)18-8-9-6-4-3-5-7-9/h3-7,10,14H,2,8H2,1H3,(H,15,16)/b14-11+/t10-/m1/s1
InChIKeyIAYDSIOIYLOFDE-PIYPRNMZSA-N
MW249.27 g/mol
LogP1.86
Rot. Bonds6

About (2R)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoic acid

(2R)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 174621925) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2R)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID174621925
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2R)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoic acid
SMILES[H]/N=C(/C(=O)OCc1ccccc1)[C@@H](CC)C(=O)O
InChIInChI=1S/C13H15NO4/c1-2-10(12(15)16)11(14)13(17)18-8-9-6-4-3-5-7-9/h3-7,10,14H,2,8H2,1H3,(H,15,16)/b14-11+/t10-/m1/s1
InChIKeyIAYDSIOIYLOFDE-PIYPRNMZSA-N
XLogP1.86
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-ethyl-3-imino-4-oxo-5-phenylpentanoic acid
CID 174415943
3-[2-[[(2S)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoyl]amino]-1,3-thiazol-5-yl]benzoic acid
CID 174574062
benzyl 2-imino-3-[[5-(4-propoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pentanoate
CID 174574026
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
5-(aminomethyl)-2-ethyl-3-imino-4,6-dioxo-6-phenylhexanoic acid
CID 175238294
benzyl 3-carbamimidoylpentanoate
CID 138460777
benzyl 5-hydroxy-2-iminopentanoate
CID 174657612
benzyl 3,4-dimethylhexanoate
CID 123356915
2-phenylmethoxycarbonyloxybutanoic acid
CID 126720889
benzyl (4R)-4-fluoro-5-hydroxy-2-iminopentanoate
CID 166836214
benzyl 2-(2,3,4,5,6-pentahydroxybenzoyl)butanoate
CID 134268797
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of (2R)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoic acid (CID 174621925) is (2R)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for (2R)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for (2R)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoic acid is [H]/N=C(/C(=O)OCc1ccccc1)[C@@H](CC)C(=O)O.
What is the InChIKey of (2R)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is IAYDSIOIYLOFDE-PIYPRNMZSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-10(12(15)16)11(14)13(17)18-8-9-6-4-3-5-7-9/h3-7,10,14H,2,8H2,1H3,(H,15,16)/b14-11+/t10-/m1/s1.
What are the key properties of (2R)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoic acid?
(2R)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 174621925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).