(2S)-2-acetamido-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid

C22H28N2O4 — CID 16655483

IUPAC(2S)-2-acetamido-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid
SMILESCCN(CCOc1ccc(C[C@H](NC(C)=O)C(=O)O)cc1)c1cccc(C)c1
InChIInChI=1S/C22H28N2O4/c1-4-24(19-7-5-6-16(2)14-19)12-13-28-20-10-8-18(9-11-20)15-21(22(26)27)23-17(3)25/h5-11,14,21H,4,12-13,15H2,1-3H3,(H,23,25)(H,26,27)/t21-/m0/s1
InChIKeyGOWRDSRHBHTHDG-NRFANRHFSA-N
MW384.48 g/mol
LogP3.03
Rot. Bonds10

About (2S)-2-acetamido-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid

(2S)-2-acetamido-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid (PubChem CID 16655483) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid
PubChem CID16655483
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(2S)-2-acetamido-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid
SMILESCCN(CCOc1ccc(C[C@H](NC(C)=O)C(=O)O)cc1)c1cccc(C)c1
InChIInChI=1S/C22H28N2O4/c1-4-24(19-7-5-6-16(2)14-19)12-13-28-20-10-8-18(9-11-20)15-21(22(26)27)23-17(3)25/h5-11,14,21H,4,12-13,15H2,1-3H3,(H,23,25)(H,26,27)/t21-/m0/s1
InChIKeyGOWRDSRHBHTHDG-NRFANRHFSA-N
XLogP3.03
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-acetamido-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid (CID 16655483) is (2S)-2-acetamido-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid is CCN(CCOc1ccc(C[C@H](NC(C)=O)C(=O)O)cc1)c1cccc(C)c1.
What is the InChIKey of (2S)-2-acetamido-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid?
The InChIKey is GOWRDSRHBHTHDG-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-4-24(19-7-5-6-16(2)14-19)12-13-28-20-10-8-18(9-11-20)15-21(22(26)27)23-17(3)25/h5-11,14,21H,4,12-13,15H2,1-3H3,(H,23,25)(H,26,27)/t21-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid?
(2S)-2-acetamido-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid has a molecular weight of 384.48 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 16655483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).