(3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid

C13H17NO4 — CID 686146

IUPAC(3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc([C@H](CC(=O)O)NC(C)=O)cc1
InChIInChI=1S/C13H17NO4/c1-3-18-11-6-4-10(5-7-11)12(8-13(16)17)14-9(2)15/h4-7,12H,3,8H2,1-2H3,(H,14,15)(H,16,17)/t12-/m0/s1
InChIKeyOODFNSFRXFOACA-LBPRGKRZSA-N
MW251.28 g/mol
LogP1.74
Rot. Bonds6

About (3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid

(3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid (PubChem CID 686146) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid
PubChem CID686146
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc([C@H](CC(=O)O)NC(C)=O)cc1
InChIInChI=1S/C13H17NO4/c1-3-18-11-6-4-10(5-7-11)12(8-13(16)17)14-9(2)15/h4-7,12H,3,8H2,1-2H3,(H,14,15)(H,16,17)/t12-/m0/s1
InChIKeyOODFNSFRXFOACA-LBPRGKRZSA-N
XLogP1.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-acetamido-3-(4-ethoxyphenyl)propanoate
CID 6921315
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
3-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 45431827
(3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid
CID 717563
3-acetamido-3-(4-methylsulfonyloxyphenyl)propanoic acid
CID 23034078
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 5121115
(3S)-3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid
CID 738792
N-[(1S)-3-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide
CID 9343396
3-(benzenesulfonamido)-3-(4-ethoxyphenyl)propanoic acid
CID 3674305
3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 5197400
3-acetamido-3-(4-phenylphenyl)propanoic acid
CID 63649905

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid (CID 686146) is (3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid is CCOc1ccc([C@H](CC(=O)O)NC(C)=O)cc1.
What is the InChIKey of (3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid?
The InChIKey is OODFNSFRXFOACA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-18-11-6-4-10(5-7-11)12(8-13(16)17)14-9(2)15/h4-7,12H,3,8H2,1-2H3,(H,14,15)(H,16,17)/t12-/m0/s1.
What are the key properties of (3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid?
(3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 686146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).