3-amino-4-oxo-4-phenacyloxybutanoic acid

C12H13NO5 — CID 71344566

IUPAC3-amino-4-oxo-4-phenacyloxybutanoic acid
SMILESNC(CC(=O)O)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C12H13NO5/c13-9(6-11(15)16)12(17)18-7-10(14)8-4-2-1-3-5-8/h1-5,9H,6-7,13H2,(H,15,16)
InChIKeyYRCFZKOOPHTZAU-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.21
Rot. Bonds6

About 3-amino-4-oxo-4-phenacyloxybutanoic acid

3-amino-4-oxo-4-phenacyloxybutanoic acid (PubChem CID 71344566) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-amino-4-oxo-4-phenacyloxybutanoic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-phenacyloxybutanoic acid
PubChem CID71344566
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3-amino-4-oxo-4-phenacyloxybutanoic acid
SMILESNC(CC(=O)O)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C12H13NO5/c13-9(6-11(15)16)12(17)18-7-10(14)8-4-2-1-3-5-8/h1-5,9H,6-7,13H2,(H,15,16)
InChIKeyYRCFZKOOPHTZAU-UHFFFAOYSA-N
XLogP0.21
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid
CID 15736548
(3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid;hydrochloride
CID 71351428
phenacyl 2,2-diphenylacetate
CID 597416
phenacyl 2-propylpentanoate
CID 3018234
2-phenacyloxy-1-phenylethanone
CID 12781821
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 3904587
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate
CID 41039145
phenacyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 70089794
phenacyl 2-sulfanylbenzoate
CID 135032600
phenacyl 4-aminobenzoate
CID 781350
O-phenacyl N,N-dimethylcarbamothioate
CID 88793573
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-phenacyloxybutanoic acid?
The IUPAC name of 3-amino-4-oxo-4-phenacyloxybutanoic acid (CID 71344566) is 3-amino-4-oxo-4-phenacyloxybutanoic acid.
What is the SMILES notation for 3-amino-4-oxo-4-phenacyloxybutanoic acid?
The canonical SMILES for 3-amino-4-oxo-4-phenacyloxybutanoic acid is NC(CC(=O)O)C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of 3-amino-4-oxo-4-phenacyloxybutanoic acid?
The InChIKey is YRCFZKOOPHTZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c13-9(6-11(15)16)12(17)18-7-10(14)8-4-2-1-3-5-8/h1-5,9H,6-7,13H2,(H,15,16).
What are the key properties of 3-amino-4-oxo-4-phenacyloxybutanoic acid?
3-amino-4-oxo-4-phenacyloxybutanoic acid has a molecular weight of 251.24 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-phenacyloxybutanoic acid is sourced from PubChem (CID 71344566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).