2-amino-4-[4-(3-oxo-3-phenylpropyl)phenoxy]butanoic acid

C19H21NO4 — CID 70571402

IUPAC2-amino-4-[4-(3-oxo-3-phenylpropyl)phenoxy]butanoic acid
SMILESNC(CCOc1ccc(CCC(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C19H21NO4/c20-17(19(22)23)12-13-24-16-9-6-14(7-10-16)8-11-18(21)15-4-2-1-3-5-15/h1-7,9-10,17H,8,11-13,20H2,(H,22,23)
InChIKeyFPLWSUJGRCAXBN-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.68
Rot. Bonds9

About 2-amino-4-[4-(3-oxo-3-phenylpropyl)phenoxy]butanoic acid

2-amino-4-[4-(3-oxo-3-phenylpropyl)phenoxy]butanoic acid (PubChem CID 70571402) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-amino-4-[4-(3-oxo-3-phenylpropyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[4-(3-oxo-3-phenylpropyl)phenoxy]butanoic acid
PubChem CID70571402
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2-amino-4-[4-(3-oxo-3-phenylpropyl)phenoxy]butanoic acid
SMILESNC(CCOc1ccc(CCC(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C19H21NO4/c20-17(19(22)23)12-13-24-16-9-6-14(7-10-16)8-11-18(21)15-4-2-1-3-5-15/h1-7,9-10,17H,8,11-13,20H2,(H,22,23)
InChIKeyFPLWSUJGRCAXBN-UHFFFAOYSA-N
XLogP2.68
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(4-phenylphenoxy)butanoic acid
CID 63041328
1-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propan-1-one
CID 144977551
(2R)-2-amino-6-oxo-6-phenylhexanoic acid
CID 106702793
3-(4-butylphenoxy)-1-phenylpropan-1-one
CID 116692186
3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]propanoic acid
CID 70088992
(2R)-2-amino-5-(4-methoxyphenyl)-5-oxopentanoic acid
CID 134819868
(2R)-2-amino-4-(4-methoxyphenyl)butanoic acid
CID 18394844
2-amino-4-[4-[(E)-C-carbamoyl-N-hydroxycarbonimidoyl]phenoxy]butanoic acid
CID 173388109
3-[4-(3-methylbutoxy)phenyl]propanoic acid
CID 167220539
benzyl 2-amino-4-phenoxybutanoate
CID 174617727
(2R)-2-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]propanoic acid
CID 11499578
2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride
CID 118157824

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(3-oxo-3-phenylpropyl)phenoxy]butanoic acid?
The IUPAC name of 2-amino-4-[4-(3-oxo-3-phenylpropyl)phenoxy]butanoic acid (CID 70571402) is 2-amino-4-[4-(3-oxo-3-phenylpropyl)phenoxy]butanoic acid.
What is the SMILES notation for 2-amino-4-[4-(3-oxo-3-phenylpropyl)phenoxy]butanoic acid?
The canonical SMILES for 2-amino-4-[4-(3-oxo-3-phenylpropyl)phenoxy]butanoic acid is NC(CCOc1ccc(CCC(=O)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-amino-4-[4-(3-oxo-3-phenylpropyl)phenoxy]butanoic acid?
The InChIKey is FPLWSUJGRCAXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c20-17(19(22)23)12-13-24-16-9-6-14(7-10-16)8-11-18(21)15-4-2-1-3-5-15/h1-7,9-10,17H,8,11-13,20H2,(H,22,23).
What are the key properties of 2-amino-4-[4-(3-oxo-3-phenylpropyl)phenoxy]butanoic acid?
2-amino-4-[4-(3-oxo-3-phenylpropyl)phenoxy]butanoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(3-oxo-3-phenylpropyl)phenoxy]butanoic acid is sourced from PubChem (CID 70571402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).