methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate

C14H17NO5 — CID 11818302

IUPACmethyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(C)=O
InChIInChI=1S/C14H17NO5/c1-9(16)15-13(14(18)19-3)8-11-4-6-12(7-5-11)20-10(2)17/h4-7,13H,8H2,1-3H3,(H,15,16)/t13-/m1/s1
InChIKeyPYEZWEVAGBOOFX-CYBMUJFWSA-N
MW279.29 g/mol
LogP0.83
Rot. Bonds5

About methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate

methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate (PubChem CID 11818302) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
PubChem CID11818302
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namemethyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(C)=O
InChIInChI=1S/C14H17NO5/c1-9(16)15-13(14(18)19-3)8-11-4-6-12(7-5-11)20-10(2)17/h4-7,13H,8H2,1-3H3,(H,15,16)/t13-/m1/s1
InChIKeyPYEZWEVAGBOOFX-CYBMUJFWSA-N
XLogP0.83
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate
CID 102368941
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
CID 11565804
methyl (2S)-2-acetamido-3-(4-acetyloxy-2-propan-2-ylphenyl)propanoate
CID 134878079
methyl 1-[[(2S)-2-acetamido-3-(4-acetyloxyphenyl)propanoyl]amino]cyclopentane-1-carboxylate
CID 15166652
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
(2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid
CID 118235883
methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
CID 10879983
methyl 3-(4-acetyloxyphenyl)-2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate
CID 86742139
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate
CID 45357069

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate (CID 11818302) is methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate is COC(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate?
The InChIKey is PYEZWEVAGBOOFX-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9(16)15-13(14(18)19-3)8-11-4-6-12(7-5-11)20-10(2)17/h4-7,13H,8H2,1-3H3,(H,15,16)/t13-/m1/s1.
What are the key properties of methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate?
methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate has a molecular weight of 279.29 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate is sourced from PubChem (CID 11818302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).