2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid

C13H17NO3 — CID 59658427

IUPAC2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid
SMILESCC(=O)CCc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-9(15)2-3-10-4-6-11(7-5-10)8-12(14)13(16)17/h4-7,12H,2-3,8,14H2,1H3,(H,16,17)
InChIKeyPLEYXYKUDVUIPW-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.16
Rot. Bonds6

About 2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid

2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid (PubChem CID 59658427) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid
PubChem CID59658427
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid
SMILESCC(=O)CCc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-9(15)2-3-10-4-6-11(7-5-10)8-12(14)13(16)17/h4-7,12H,2-3,8,14H2,1H3,(H,16,17)
InChIKeyPLEYXYKUDVUIPW-UHFFFAOYSA-N
XLogP1.16
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 67057392
2-amino-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 77218984
2-amino-3-[4-(3-oxobutanoyl)phenyl]propanoic acid;2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid;2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid
CID 160573488
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327
6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]hexanoic acid
CID 122466735
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
(2S)-2-amino-3-[4-(2-boronoethyl)phenyl]propanoic acid
CID 170790960
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid (CID 59658427) is 2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid is CC(=O)CCc1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid?
The InChIKey is PLEYXYKUDVUIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(15)2-3-10-4-6-11(7-5-10)8-12(14)13(16)17/h4-7,12H,2-3,8,14H2,1H3,(H,16,17).
What are the key properties of 2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid?
2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid is sourced from PubChem (CID 59658427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).