methyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate

C12H16N2O3 — CID 54419413

IUPACmethyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate
SMILESCOC(=O)C[C@@H](NC(C)=O)c1ccc(N)cc1
InChIInChI=1S/C12H16N2O3/c1-8(15)14-11(7-12(16)17-2)9-3-5-10(13)6-4-9/h3-6,11H,7,13H2,1-2H3,(H,14,15)/t11-/m1/s1
InChIKeyVZSNQXKEBWZJPY-LLVKDONJSA-N
MW236.27 g/mol
LogP1.01
Rot. Bonds4

About methyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate

methyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate (PubChem CID 54419413) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate
PubChem CID54419413
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate
SMILESCOC(=O)C[C@@H](NC(C)=O)c1ccc(N)cc1
InChIInChI=1S/C12H16N2O3/c1-8(15)14-11(7-12(16)17-2)9-3-5-10(13)6-4-9/h3-6,11H,7,13H2,1-2H3,(H,14,15)/t11-/m1/s1
InChIKeyVZSNQXKEBWZJPY-LLVKDONJSA-N
XLogP1.01
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 ≤ 51.01
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 (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
methyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate
CID 57084051
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680
prop-2-ynyl 3-acetamido-3-(4-methylphenyl)propanoate
CID 78805084
ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18614834
[2-(dimethylamino)-2-oxoethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46818754
[(2R)-1-amino-1-oxopropan-2-yl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132707
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate
CID 86906524
methyl (3R)-3-(3-acetyloxypropanoylamino)-3-(4-bromophenyl)propanoate
CID 96528487
methyl 3-(4-acetylphenyl)-3-benzamidopropanoate
CID 18797721
methyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
CID 120630951

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate?
The IUPAC name of methyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate (CID 54419413) is methyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate?
The canonical SMILES for methyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate is COC(=O)C[C@@H](NC(C)=O)c1ccc(N)cc1.
What is the InChIKey of methyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate?
The InChIKey is VZSNQXKEBWZJPY-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(15)14-11(7-12(16)17-2)9-3-5-10(13)6-4-9/h3-6,11H,7,13H2,1-2H3,(H,14,15)/t11-/m1/s1.
What are the key properties of methyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate?
methyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate has a molecular weight of 236.27 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate is sourced from PubChem (CID 54419413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).