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

C20H22BrNO4 — CID 25114871

IUPAC(2S)-3-[3-[(E)-N-[(4-bromophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(Br)cc2)c1)C(=O)O
InChIInChI=1S/C20H22BrNO4/c1-3-25-19(20(23)24)12-16-5-4-6-17(11-16)14(2)22-26-13-15-7-9-18(21)10-8-15/h4-11,19H,3,12-13H2,1-2H3,(H,23,24)/b22-14+/t19-/m0/s1
InChIKeyGWSVRVKPZVYTCS-KWJZBXMYSA-N
MW420.30 g/mol
LogP4.42
Rot. Bonds9

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

(2S)-3-[3-[(E)-N-[(4-bromophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid (PubChem CID 25114871) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is (2S)-3-[3-[(E)-N-[(4-bromophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[(E)-N-[(4-bromophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid
PubChem CID25114871
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Name(2S)-3-[3-[(E)-N-[(4-bromophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(Br)cc2)c1)C(=O)O
InChIInChI=1S/C20H22BrNO4/c1-3-25-19(20(23)24)12-16-5-4-6-17(11-16)14(2)22-26-13-15-7-9-18(21)10-8-15/h4-11,19H,3,12-13H2,1-2H3,(H,23,24)/b22-14+/t19-/m0/s1
InChIKeyGWSVRVKPZVYTCS-KWJZBXMYSA-N
XLogP4.42
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.42
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-bromophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[3-[(E)-N-[(4-bromophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid (CID 25114871) is (2S)-3-[3-[(E)-N-[(4-bromophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[3-[(E)-N-[(4-bromophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[3-[(E)-N-[(4-bromophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(Br)cc2)c1)C(=O)O.
What is the InChIKey of (2S)-3-[3-[(E)-N-[(4-bromophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid?
The InChIKey is GWSVRVKPZVYTCS-KWJZBXMYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-3-25-19(20(23)24)12-16-5-4-6-17(11-16)14(2)22-26-13-15-7-9-18(21)10-8-15/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-[(4-bromophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[3-[(E)-N-[(4-bromophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid has a molecular weight of 420.30 g/mol, XLogP of 4.42, 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-bromophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 25114871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).