(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]anilino]acetic acid

C22H23Cl3FN3O7 — CID 22871022

IUPAC(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]anilino]acetic acid
SMILESCCOc1cc([C@H](Nc2ccc(/C(N)=N/C(=O)OCC(Cl)(Cl)Cl)cc2)C(=O)O)c(F)cc1OCCO
InChIInChI=1S/C22H23Cl3FN3O7/c1-2-34-16-9-14(15(26)10-17(16)35-8-7-30)18(20(31)32)28-13-5-3-12(4-6-13)19(27)29-21(33)36-11-22(23,24)25/h3-6,9-10,18,28,30H,2,7-8,11H2,1H3,(H,31,32)(H2,27,29,33)/t18-/m0/s1
InChIKeyMNAQREGUIVNEHY-SFHVURJKSA-N
MW566.80 g/mol
LogP4.05
Rot. Bonds11

About (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]anilino]acetic acid

(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]anilino]acetic acid (PubChem CID 22871022) has the molecular formula C22H23Cl3FN3O7 and a molecular weight of 566.80 g/mol. Its IUPAC name is (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]anilino]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]anilino]acetic acid
PubChem CID22871022
Molecular FormulaC22H23Cl3FN3O7
Molecular Weight566.80 g/mol
Exact Mass565.06
IUPAC Name(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]anilino]acetic acid
SMILESCCOc1cc([C@H](Nc2ccc(/C(N)=N/C(=O)OCC(Cl)(Cl)Cl)cc2)C(=O)O)c(F)cc1OCCO
InChIInChI=1S/C22H23Cl3FN3O7/c1-2-34-16-9-14(15(26)10-17(16)35-8-7-30)18(20(31)32)28-13-5-3-12(4-6-13)19(27)29-21(33)36-11-22(23,24)25/h3-6,9-10,18,28,30H,2,7-8,11H2,1H3,(H,31,32)(H2,27,29,33)/t18-/m0/s1
InChIKeyMNAQREGUIVNEHY-SFHVURJKSA-N
XLogP4.05
TPSA152.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.80
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid
CID 18551843
ethyl 2-[4-(N'-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 70002229
2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid
CID 22039190
ethyl (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 90917210
[(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]ethyl] acetate
CID 174447925
ethyl (2R)-2-[4-(N-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 149431744
benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 70004559
ethyl (2R)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(ethylcarbamoyloxyhydrazinylidene)methyl]anilino]acetate
CID 70003925
ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-[(Z)-N'-(4-fluorophenoxy)carbonylcarbamimidoyl]anilino]acetate
CID 15967044
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
5-[4-ethoxy-2-[2-ethoxy-1-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]-2-oxoethyl]phenoxy]pentanoic acid
CID 22040031
ethyl 2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[N-[1-(2-methylpropyl)cyclohexyl]oxycarbonylcarbamimidoyl]anilino]acetate
CID 173241334

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]anilino]acetic acid?
The IUPAC name of (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]anilino]acetic acid (CID 22871022) is (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]anilino]acetic acid.
What is the SMILES notation for (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]anilino]acetic acid?
The canonical SMILES for (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]anilino]acetic acid is CCOc1cc([C@H](Nc2ccc(/C(N)=N/C(=O)OCC(Cl)(Cl)Cl)cc2)C(=O)O)c(F)cc1OCCO.
What is the InChIKey of (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]anilino]acetic acid?
The InChIKey is MNAQREGUIVNEHY-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23Cl3FN3O7/c1-2-34-16-9-14(15(26)10-17(16)35-8-7-30)18(20(31)32)28-13-5-3-12(4-6-13)19(27)29-21(33)36-11-22(23,24)25/h3-6,9-10,18,28,30H,2,7-8,11H2,1H3,(H,31,32)(H2,27,29,33)/t18-/m0/s1.
What are the key properties of (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]anilino]acetic acid?
(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]anilino]acetic acid has a molecular weight of 566.80 g/mol, XLogP of 4.05, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]anilino]acetic acid is sourced from PubChem (CID 22871022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).