ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate

C13H17NO4 — CID 146209579

IUPACethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(OC(C)=O)cc1
InChIInChI=1S/C13H17NO4/c1-3-17-13(16)12(14)8-10-4-6-11(7-5-10)18-9(2)15/h4-7,12H,3,8,14H2,1-2H3/t12-/m0/s1
InChIKeyIDPHVHHPYBVIDT-LBPRGKRZSA-N
MW251.28 g/mol
LogP1.04
Rot. Bonds5

About ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate

ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate (PubChem CID 146209579) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate
PubChem CID146209579
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(OC(C)=O)cc1
InChIInChI=1S/C13H17NO4/c1-3-17-13(16)12(14)8-10-4-6-11(7-5-10)18-9(2)15/h4-7,12H,3,8,14H2,1-2H3/t12-/m0/s1
InChIKeyIDPHVHHPYBVIDT-LBPRGKRZSA-N
XLogP1.04
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 10446326
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165
ethyl (2S)-2-amino-3-[4-[(2-bromophenyl)methoxycarbonyloxy]phenyl]propanoate
CID 175720445
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
ethyl 2-amino-3-(4-pentylphenyl)propanoate
CID 170884689
diethyl 2-(4-acetyloxyphenyl)propanedioate
CID 134937799
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
ethyl 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]propanoate
CID 69334174
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate?
The IUPAC name of ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate (CID 146209579) is ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate.
What is the SMILES notation for ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate?
The canonical SMILES for ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate is CCOC(=O)[C@@H](N)Cc1ccc(OC(C)=O)cc1.
What is the InChIKey of ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate?
The InChIKey is IDPHVHHPYBVIDT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-17-13(16)12(14)8-10-4-6-11(7-5-10)18-9(2)15/h4-7,12H,3,8,14H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate?
ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate has a molecular weight of 251.28 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate is sourced from PubChem (CID 146209579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).