(2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]propanoic acid

C20H23NO4 — CID 25114869

IUPAC(2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccccc2)c1)C(=O)O
InChIInChI=1S/C20H23NO4/c1-3-24-19(20(22)23)13-17-10-7-11-18(12-17)15(2)21-25-14-16-8-5-4-6-9-16/h4-12,19H,3,13-14H2,1-2H3,(H,22,23)/b21-15+/t19-/m0/s1
InChIKeyICVHDFVKDSAVBW-QTKYHAHDSA-N
MW341.41 g/mol
LogP3.66
Rot. Bonds9

About (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]propanoic acid

(2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]propanoic acid (PubChem CID 25114869) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]propanoic acid
PubChem CID25114869
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccccc2)c1)C(=O)O
InChIInChI=1S/C20H23NO4/c1-3-24-19(20(22)23)13-17-10-7-11-18(12-17)15(2)21-25-14-16-8-5-4-6-9-16/h4-12,19H,3,13-14H2,1-2H3,(H,22,23)/b21-15+/t19-/m0/s1
InChIKeyICVHDFVKDSAVBW-QTKYHAHDSA-N
XLogP3.66
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.66
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]propanoic acid (CID 25114869) is (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]propanoic acid is CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccccc2)c1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]propanoic acid?
The InChIKey is ICVHDFVKDSAVBW-QTKYHAHDSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-24-19(20(22)23)13-17-10-7-11-18(12-17)15(2)21-25-14-16-8-5-4-6-9-16/h4-12,19H,3,13-14H2,1-2H3,(H,22,23)/b21-15+/t19-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]propanoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 25114869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).