ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate

C13H17NO4 — CID 13289

IUPACethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
InChIInChI=1S/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/t12-/m0/s1
InChIKeySKAWDTAMLOJQNK-LBPRGKRZSA-N
MW251.28 g/mol
LogP1.00
Rot. Bonds5

About ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate

ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate (PubChem CID 13289) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate
PubChem CID13289
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
InChIInChI=1S/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/t12-/m0/s1
InChIKeySKAWDTAMLOJQNK-LBPRGKRZSA-N
XLogP1.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate (CID 13289) is ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate is CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O.
What is the InChIKey of ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate?
The InChIKey is SKAWDTAMLOJQNK-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate?
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate has a molecular weight of 251.28 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 13289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).