ethyl (2S)-2-acetamido-4-oxo-4-phenylbutanoate

C14H17NO4 — CID 10563501

IUPACethyl (2S)-2-acetamido-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CC(=O)c1ccccc1)NC(C)=O
InChIInChI=1S/C14H17NO4/c1-3-19-14(18)12(15-10(2)16)9-13(17)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3,(H,15,16)/t12-/m0/s1
InChIKeyZGWLEDUODBRYOP-LBPRGKRZSA-N
MW263.29 g/mol
LogP1.33
Rot. Bonds6

About ethyl (2S)-2-acetamido-4-oxo-4-phenylbutanoate

ethyl (2S)-2-acetamido-4-oxo-4-phenylbutanoate (PubChem CID 10563501) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is ethyl (2S)-2-acetamido-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetamido-4-oxo-4-phenylbutanoate
PubChem CID10563501
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Nameethyl (2S)-2-acetamido-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CC(=O)c1ccccc1)NC(C)=O
InChIInChI=1S/C14H17NO4/c1-3-19-14(18)12(15-10(2)16)9-13(17)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3,(H,15,16)/t12-/m0/s1
InChIKeyZGWLEDUODBRYOP-LBPRGKRZSA-N
XLogP1.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetamido-4-oxo-4-phenylbutanoate?
The IUPAC name of ethyl (2S)-2-acetamido-4-oxo-4-phenylbutanoate (CID 10563501) is ethyl (2S)-2-acetamido-4-oxo-4-phenylbutanoate.
What is the SMILES notation for ethyl (2S)-2-acetamido-4-oxo-4-phenylbutanoate?
The canonical SMILES for ethyl (2S)-2-acetamido-4-oxo-4-phenylbutanoate is CCOC(=O)[C@H](CC(=O)c1ccccc1)NC(C)=O.
What is the InChIKey of ethyl (2S)-2-acetamido-4-oxo-4-phenylbutanoate?
The InChIKey is ZGWLEDUODBRYOP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-19-14(18)12(15-10(2)16)9-13(17)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3,(H,15,16)/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-acetamido-4-oxo-4-phenylbutanoate?
ethyl (2S)-2-acetamido-4-oxo-4-phenylbutanoate has a molecular weight of 263.29 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetamido-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 10563501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).