3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid

C12H15NO4 — CID 118137398

IUPAC3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid
SMILESCNC(Cc1ccc(OC(C)=O)cc1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-8(14)17-10-5-3-9(4-6-10)7-11(13-2)12(15)16/h3-6,11,13H,7H2,1-2H3,(H,15,16)
InChIKeyCZCBYWNMHFSVOA-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.83
Rot. Bonds5

About 3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid

3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid (PubChem CID 118137398) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid
PubChem CID118137398
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid
SMILESCNC(Cc1ccc(OC(C)=O)cc1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-8(14)17-10-5-3-9(4-6-10)7-11(13-2)12(15)16/h3-6,11,13H,7H2,1-2H3,(H,15,16)
InChIKeyCZCBYWNMHFSVOA-UHFFFAOYSA-N
XLogP0.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid
CID 146563114
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane
CID 160604055
(2S)-2-(methylamino)-3-(4-nitrosophenyl)propanoic acid
CID 87160130
3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 167716194
2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 23218299
3-(4-acetyloxyphenyl)-2-[3-(4-ethylphenoxy)propanoylamino]propanoic acid
CID 108807225
3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid
CID 69460954
3-(4-acetyloxyphenyl)-2-[3-(4-chlorophenoxy)propanoylamino]propanoic acid
CID 108802907
(2R)-3-(4-acetyloxyphenyl)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 95048822

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid?
The IUPAC name of 3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid (CID 118137398) is 3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid?
The canonical SMILES for 3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid is CNC(Cc1ccc(OC(C)=O)cc1)C(=O)O.
What is the InChIKey of 3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid?
The InChIKey is CZCBYWNMHFSVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(14)17-10-5-3-9(4-6-10)7-11(13-2)12(15)16/h3-6,11,13H,7H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid?
3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid has a molecular weight of 237.25 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid is sourced from PubChem (CID 118137398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).