(3-acetylphenyl) (2S)-2-aminopropanoate

C11H13NO3 — CID 121364925

IUPAC(3-acetylphenyl) (2S)-2-aminopropanoate
SMILESCC(=O)c1cccc(OC(=O)[C@H](C)N)c1
InChIInChI=1S/C11H13NO3/c1-7(12)11(14)15-10-5-3-4-9(6-10)8(2)13/h3-7H,12H2,1-2H3/t7-/m0/s1
InChIKeyIGLUWYZLWGIEOQ-ZETCQYMHSA-N
MW207.23 g/mol
LogP1.14
Rot. Bonds3

About (3-acetylphenyl) (2S)-2-aminopropanoate

(3-acetylphenyl) (2S)-2-aminopropanoate (PubChem CID 121364925) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is (3-acetylphenyl) (2S)-2-aminopropanoate.

Molecular Properties

Compound Name(3-acetylphenyl) (2S)-2-aminopropanoate
PubChem CID121364925
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name(3-acetylphenyl) (2S)-2-aminopropanoate
SMILESCC(=O)c1cccc(OC(=O)[C@H](C)N)c1
InChIInChI=1S/C11H13NO3/c1-7(12)11(14)15-10-5-3-4-9(6-10)8(2)13/h3-7H,12H2,1-2H3/t7-/m0/s1
InChIKeyIGLUWYZLWGIEOQ-ZETCQYMHSA-N
XLogP1.14
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-benzoylphenyl) (2S)-2-aminopropanoate
CID 18635238
(3-carbamimidoylphenyl) (2S)-2-aminopropanoate
CID 68930399
(3-acetylphenyl) carbonochloridate
CID 13097700
methyl 2-(3-acetylphenoxy)propanoate
CID 60643105
1-(3-hydroperoxyphenyl)ethanone
CID 21289599
(3-acetylphenyl) dihydrogen phosphate
CID 57284655
1-(3-pent-3-yn-2-yloxyphenyl)ethanone
CID 118412024
2-(3-acetylphenoxy)-3-hydroxyprop-2-enoic acid
CID 141002958
(3-phenylmethoxyphenyl) (2S)-2-aminopropanoate
CID 67767154
1-(3-trimethylsilyloxyphenyl)ethanone
CID 606413
2-(3-acetylphenoxy)-N-(1-aminopropan-2-yl)-N-methylpropanamide;hydrochloride
CID 119581712
1-[3-(chloromethoxy)phenyl]ethanone
CID 79531382

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) (2S)-2-aminopropanoate?
The IUPAC name of (3-acetylphenyl) (2S)-2-aminopropanoate (CID 121364925) is (3-acetylphenyl) (2S)-2-aminopropanoate.
What is the SMILES notation for (3-acetylphenyl) (2S)-2-aminopropanoate?
The canonical SMILES for (3-acetylphenyl) (2S)-2-aminopropanoate is CC(=O)c1cccc(OC(=O)[C@H](C)N)c1.
What is the InChIKey of (3-acetylphenyl) (2S)-2-aminopropanoate?
The InChIKey is IGLUWYZLWGIEOQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13NO3/c1-7(12)11(14)15-10-5-3-4-9(6-10)8(2)13/h3-7H,12H2,1-2H3/t7-/m0/s1.
What are the key properties of (3-acetylphenyl) (2S)-2-aminopropanoate?
(3-acetylphenyl) (2S)-2-aminopropanoate has a molecular weight of 207.23 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) (2S)-2-aminopropanoate is sourced from PubChem (CID 121364925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).