methyl 2-acetamido-3-(3-aminophenyl)propanoate

C12H16N2O3 — CID 10827767

IUPACmethyl 2-acetamido-3-(3-aminophenyl)propanoate
SMILESCOC(=O)C(Cc1cccc(N)c1)NC(C)=O
InChIInChI=1S/C12H16N2O3/c1-8(15)14-11(12(16)17-2)7-9-4-3-5-10(13)6-9/h3-6,11H,7,13H2,1-2H3,(H,14,15)
InChIKeyJMEJXJYJGYPHJV-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.49
Rot. Bonds4

About methyl 2-acetamido-3-(3-aminophenyl)propanoate

methyl 2-acetamido-3-(3-aminophenyl)propanoate (PubChem CID 10827767) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 2-acetamido-3-(3-aminophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(3-aminophenyl)propanoate
PubChem CID10827767
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl 2-acetamido-3-(3-aminophenyl)propanoate
SMILESCOC(=O)C(Cc1cccc(N)c1)NC(C)=O
InChIInChI=1S/C12H16N2O3/c1-8(15)14-11(12(16)17-2)7-9-4-3-5-10(13)6-9/h3-6,11H,7,13H2,1-2H3,(H,14,15)
InChIKeyJMEJXJYJGYPHJV-UHFFFAOYSA-N
XLogP0.49
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
CID 11219042
methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate
CID 14334484
(2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate
CID 159179016
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
N,N-dimethylacetamide;ethane;methyl 2-acetamido-3-phenylpropanoate
CID 91577350
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
methyl (2R)-2-(carbamoylamino)-3-[3-(iodomethyl)phenyl]propanoate
CID 91099689
methyl 2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 55083996

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(3-aminophenyl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(3-aminophenyl)propanoate (CID 10827767) is methyl 2-acetamido-3-(3-aminophenyl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(3-aminophenyl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(3-aminophenyl)propanoate is COC(=O)C(Cc1cccc(N)c1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(3-aminophenyl)propanoate?
The InChIKey is JMEJXJYJGYPHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(15)14-11(12(16)17-2)7-9-4-3-5-10(13)6-9/h3-6,11H,7,13H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-acetamido-3-(3-aminophenyl)propanoate?
methyl 2-acetamido-3-(3-aminophenyl)propanoate has a molecular weight of 236.27 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(3-aminophenyl)propanoate is sourced from PubChem (CID 10827767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).