4-oxo-4-(2-phenylethylamino)butanoic acid

C12H15NO3 — CID 3967310

IUPAC4-oxo-4-(2-phenylethylamino)butanoic acid
SMILESO=C(O)CCC(=O)NCCc1ccccc1
InChIInChI=1S/C12H15NO3/c14-11(6-7-12(15)16)13-9-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)(H,15,16)
InChIKeyZMYKITJYWFYRFJ-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.21
Rot. Bonds6

About 4-oxo-4-(2-phenylethylamino)butanoic acid

4-oxo-4-(2-phenylethylamino)butanoic acid (PubChem CID 3967310) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-oxo-4-(2-phenylethylamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(2-phenylethylamino)butanoic acid
PubChem CID3967310
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-oxo-4-(2-phenylethylamino)butanoic acid
SMILESO=C(O)CCC(=O)NCCc1ccccc1
InChIInChI=1S/C12H15NO3/c14-11(6-7-12(15)16)13-9-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)(H,15,16)
InChIKeyZMYKITJYWFYRFJ-UHFFFAOYSA-N
XLogP1.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 152323
Phenylacetylglycine
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CID 1551727
N-(2-Phenylethyl)propanamide
CID 94894
N-Phenylacetylaspartic acid
CID 562665
1-[2-(4-Fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 3159590
(2S,5S)-3,6-Dioxo-5-(phenylmethyl)-2-piperazineacetic acid
CID 111054
4-{[2-(3-Chlorophenyl)ethyl]amino}-4-oxobutanoic acid
CID 1769580
2-(Benzylcarbamoyl)cyclohexane-1-carboxylic acid
CID 2841812
4-[(2-Phenylacetyl)amino]butanoic acid
CID 336005
3-Pyrrolidinecarboxylic acid, 5-oxo-1-(2-phenylethyl)-
CID 207650

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2-phenylethylamino)butanoic acid?
The IUPAC name of 4-oxo-4-(2-phenylethylamino)butanoic acid (CID 3967310) is 4-oxo-4-(2-phenylethylamino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(2-phenylethylamino)butanoic acid?
The canonical SMILES for 4-oxo-4-(2-phenylethylamino)butanoic acid is O=C(O)CCC(=O)NCCc1ccccc1.
What is the InChIKey of 4-oxo-4-(2-phenylethylamino)butanoic acid?
The InChIKey is ZMYKITJYWFYRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-11(6-7-12(15)16)13-9-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)(H,15,16).
What are the key properties of 4-oxo-4-(2-phenylethylamino)butanoic acid?
4-oxo-4-(2-phenylethylamino)butanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2-phenylethylamino)butanoic acid is sourced from PubChem (CID 3967310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).