(2S)-3-[3-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid

C24H31NO4 — CID 25115556

IUPAC(2S)-3-[3-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(C(C)(C)C)cc2)c1)C(=O)O
InChIInChI=1S/C24H31NO4/c1-6-28-22(23(26)27)15-19-8-7-9-20(14-19)17(2)25-29-16-18-10-12-21(13-11-18)24(3,4)5/h7-14,22H,6,15-16H2,1-5H3,(H,26,27)/b25-17+/t22-/m0/s1
InChIKeyYNLLYXSXZYBJED-ALAMRGAJSA-N
MW397.52 g/mol
LogP4.96
Rot. Bonds9

About (2S)-3-[3-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid

(2S)-3-[3-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid (PubChem CID 25115556) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is (2S)-3-[3-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid
PubChem CID25115556
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name(2S)-3-[3-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(C(C)(C)C)cc2)c1)C(=O)O
InChIInChI=1S/C24H31NO4/c1-6-28-22(23(26)27)15-19-8-7-9-20(14-19)17(2)25-29-16-18-10-12-21(13-11-18)24(3,4)5/h7-14,22H,6,15-16H2,1-5H3,(H,26,27)/b25-17+/t22-/m0/s1
InChIKeyYNLLYXSXZYBJED-ALAMRGAJSA-N
XLogP4.96
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.96
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)-3-[3-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[3-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid (CID 25115556) is (2S)-3-[3-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[3-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[3-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(C(C)(C)C)cc2)c1)C(=O)O.
What is the InChIKey of (2S)-3-[3-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid?
The InChIKey is YNLLYXSXZYBJED-ALAMRGAJSA-N. The full InChI is InChI=1S/C24H31NO4/c1-6-28-22(23(26)27)15-19-8-7-9-20(14-19)17(2)25-29-16-18-10-12-21(13-11-18)24(3,4)5/h7-14,22H,6,15-16H2,1-5H3,(H,26,27)/b25-17+/t22-/m0/s1.
What are the key properties of (2S)-3-[3-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[3-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid has a molecular weight of 397.52 g/mol, XLogP of 4.96, 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-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 25115556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).