(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid

C12H15NO4 — CID 70072361

IUPAC(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C[C@@H](Nc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-2-17-11(14)8-10(12(15)16)13-9-6-4-3-5-7-9/h3-7,10,13H,2,8H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyRUCJDFPZUQMLGA-SNVBAGLBSA-N
MW237.25 g/mol
LogP1.50
Rot. Bonds6

About (2R)-2-anilino-4-ethoxy-4-oxobutanoic acid

(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid (PubChem CID 70072361) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2R)-2-anilino-4-ethoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
PubChem CID70072361
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C[C@@H](Nc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-2-17-11(14)8-10(12(15)16)13-9-6-4-3-5-7-9/h3-7,10,13H,2,8H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyRUCJDFPZUQMLGA-SNVBAGLBSA-N
XLogP1.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-anilinopentanoate
CID 101375253
ethyl 3-anilino-3-cyanopropanoate
CID 66432357
diethyl 2-anilinopentanedioate
CID 138963632
ethyl 3-anilinohexanoate
CID 10354056
(2S)-2-anilino-5-hydroxy-4-oxopentanoic acid
CID 71062761
ethyl 4-anilino-3-methyl-4-oxobutanoate
CID 10633516
(2S)-2-anilinopentanoic acid
CID 22847649
4-anilino-5-ethoxy-5-oxopentanoic acid
CID 70498709
methyl (2R)-2-anilinobutanoate
CID 51891380
ethyl (2R)-2-anilinotridecanoate
CID 155931058
(2R)-2-anilino-3-hydroxypropanoic acid
CID 68662369
(2S)-4-methoxy-4-oxo-2-(pyridin-4-ylamino)butanoic acid
CID 119091878

Frequently Asked Questions

What is the IUPAC name of (2R)-2-anilino-4-ethoxy-4-oxobutanoic acid?
The IUPAC name of (2R)-2-anilino-4-ethoxy-4-oxobutanoic acid (CID 70072361) is (2R)-2-anilino-4-ethoxy-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-anilino-4-ethoxy-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-anilino-4-ethoxy-4-oxobutanoic acid is CCOC(=O)C[C@@H](Nc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-anilino-4-ethoxy-4-oxobutanoic acid?
The InChIKey is RUCJDFPZUQMLGA-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-17-11(14)8-10(12(15)16)13-9-6-4-3-5-7-9/h3-7,10,13H,2,8H2,1H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (2R)-2-anilino-4-ethoxy-4-oxobutanoic acid?
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-anilino-4-ethoxy-4-oxobutanoic acid is sourced from PubChem (CID 70072361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).