(2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid

C12H15NO4 — CID 720517

IUPAC(2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid
SMILESCCOc1ccc(C(=O)C[C@@H](N)C(=O)O)cc1
InChIInChI=1S/C12H15NO4/c1-2-17-9-5-3-8(4-6-9)11(14)7-10(13)12(15)16/h3-6,10H,2,7,13H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyQBBNWCTXXOGLFR-SNVBAGLBSA-N
MW237.25 g/mol
LogP1.07
Rot. Bonds6

About (2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid

(2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid (PubChem CID 720517) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid
PubChem CID720517
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid
SMILESCCOc1ccc(C(=O)C[C@@H](N)C(=O)O)cc1
InChIInChI=1S/C12H15NO4/c1-2-17-9-5-3-8(4-6-9)11(14)7-10(13)12(15)16/h3-6,10H,2,7,13H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyQBBNWCTXXOGLFR-SNVBAGLBSA-N
XLogP1.07
TPSA89.62 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 ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 10867909
tert-butyl 2-amino-4-(4-ethoxyphenyl)-4-oxobutanoate
CID 83224734
4-amino-1-(4-ethoxyphenyl)-3-methylbutan-1-one
CID 116596464
5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 24727207
1-(4-ethoxyphenyl)-3-methylpentan-1-one
CID 13257676
4-amino-1-(4-ethoxyphenyl)pentan-1-one
CID 116571550
(2R)-2-amino-4-(4-bromophenyl)-4-oxobutanoic acid
CID 94771214
(2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
CID 106702862
(2S)-2-amino-2-(4-ethoxyphenyl)acetic acid;hydrochloride
CID 162344172
2-amino-3-[(4-ethoxyphenyl)methylamino]propanoic acid
CID 115240669
1,8-bis(4-ethoxyphenyl)octane-1,8-dione
CID 3098381
4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414442

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid (CID 720517) is (2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid is CCOc1ccc(C(=O)C[C@@H](N)C(=O)O)cc1.
What is the InChIKey of (2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid?
The InChIKey is QBBNWCTXXOGLFR-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-17-9-5-3-8(4-6-9)11(14)7-10(13)12(15)16/h3-6,10H,2,7,13H2,1H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid?
(2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 720517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).