2-(ethylamino)-4-oxo-4-phenylbutanoic acid

C12H15NO3 — CID 23008759

IUPAC2-(ethylamino)-4-oxo-4-phenylbutanoic acid
SMILESCCNC(CC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO3/c1-2-13-10(12(15)16)8-11(14)9-6-4-3-5-7-9/h3-7,10,13H,2,8H2,1H3,(H,15,16)
InChIKeyPIVDXXMWYCJNJP-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.32
Rot. Bonds6

About 2-(ethylamino)-4-oxo-4-phenylbutanoic acid

2-(ethylamino)-4-oxo-4-phenylbutanoic acid (PubChem CID 23008759) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(ethylamino)-4-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-4-oxo-4-phenylbutanoic acid
PubChem CID23008759
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-(ethylamino)-4-oxo-4-phenylbutanoic acid
SMILESCCNC(CC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO3/c1-2-13-10(12(15)16)8-11(14)9-6-4-3-5-7-9/h3-7,10,13H,2,8H2,1H3,(H,15,16)
InChIKeyPIVDXXMWYCJNJP-UHFFFAOYSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 59018496
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
methyl 2-hydrazinyl-4-oxo-4-phenylbutanoate
CID 174431465
(2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoic acid
CID 1088578
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
3,3-bis(methylamino)-1-phenylpropan-1-one
CID 175140827
2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one
CID 174883238
(2S)-2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoic acid
CID 748199
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid
CID 176600849
(2R)-2-[(2-methyl-4-oxo-4-phenylbutanoyl)amino]-3-sulfopropanoic acid
CID 87372869
2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 45067979
(2R)-2-(phenacylamino)hexadecanoic acid
CID 153409524

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-4-oxo-4-phenylbutanoic acid?
The IUPAC name of 2-(ethylamino)-4-oxo-4-phenylbutanoic acid (CID 23008759) is 2-(ethylamino)-4-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 2-(ethylamino)-4-oxo-4-phenylbutanoic acid?
The canonical SMILES for 2-(ethylamino)-4-oxo-4-phenylbutanoic acid is CCNC(CC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(ethylamino)-4-oxo-4-phenylbutanoic acid?
The InChIKey is PIVDXXMWYCJNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-13-10(12(15)16)8-11(14)9-6-4-3-5-7-9/h3-7,10,13H,2,8H2,1H3,(H,15,16).
What are the key properties of 2-(ethylamino)-4-oxo-4-phenylbutanoic acid?
2-(ethylamino)-4-oxo-4-phenylbutanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-4-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 23008759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).