(2S)-3-[3-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid

C20H22ClNO4 — CID 25117176

IUPAC(2S)-3-[3-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccccc2Cl)c1)C(=O)O
InChIInChI=1S/C20H22ClNO4/c1-3-25-19(20(23)24)12-15-7-6-9-16(11-15)14(2)22-26-13-17-8-4-5-10-18(17)21/h4-11,19H,3,12-13H2,1-2H3,(H,23,24)/b22-14+/t19-/m0/s1
InChIKeyZDEZYNKXCWYEMB-KWJZBXMYSA-N
MW375.85 g/mol
LogP4.31
Rot. Bonds9

About (2S)-3-[3-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid

(2S)-3-[3-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid (PubChem CID 25117176) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is (2S)-3-[3-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid
PubChem CID25117176
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Name(2S)-3-[3-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccccc2Cl)c1)C(=O)O
InChIInChI=1S/C20H22ClNO4/c1-3-25-19(20(23)24)12-15-7-6-9-16(11-15)14(2)22-26-13-17-8-4-5-10-18(17)21/h4-11,19H,3,12-13H2,1-2H3,(H,23,24)/b22-14+/t19-/m0/s1
InChIKeyZDEZYNKXCWYEMB-KWJZBXMYSA-N
XLogP4.31
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-3-[3-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic 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)-3-[3-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[3-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid (CID 25117176) is (2S)-3-[3-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[3-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[3-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccccc2Cl)c1)C(=O)O.
What is the InChIKey of (2S)-3-[3-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid?
The InChIKey is ZDEZYNKXCWYEMB-KWJZBXMYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-3-25-19(20(23)24)12-15-7-6-9-16(11-15)14(2)22-26-13-17-8-4-5-10-18(17)21/h4-11,19H,3,12-13H2,1-2H3,(H,23,24)/b22-14+/t19-/m0/s1.
What are the key properties of (2S)-3-[3-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[3-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid has a molecular weight of 375.85 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 25117176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).