(2S)-2-(2,4-difluorophenyl)-2-(quinoline-6-carbonylamino)acetic acid

C18H12F2N2O3 — CID 97259411

IUPAC(2S)-2-(2,4-difluorophenyl)-2-(quinoline-6-carbonylamino)acetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccc(F)cc1F)c1ccc2ncccc2c1
InChIInChI=1S/C18H12F2N2O3/c19-12-4-5-13(14(20)9-12)16(18(24)25)22-17(23)11-3-6-15-10(8-11)2-1-7-21-15/h1-9,16H,(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeyWIZORTWVMAVPMS-INIZCTEOSA-N
MW342.30 g/mol
LogP3.07
Rot. Bonds4

About (2S)-2-(2,4-difluorophenyl)-2-(quinoline-6-carbonylamino)acetic acid

(2S)-2-(2,4-difluorophenyl)-2-(quinoline-6-carbonylamino)acetic acid (PubChem CID 97259411) has the molecular formula C18H12F2N2O3 and a molecular weight of 342.30 g/mol. Its IUPAC name is (2S)-2-(2,4-difluorophenyl)-2-(quinoline-6-carbonylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-(2,4-difluorophenyl)-2-(quinoline-6-carbonylamino)acetic acid
PubChem CID97259411
Molecular FormulaC18H12F2N2O3
Molecular Weight342.30 g/mol
Exact Mass342.08
IUPAC Name(2S)-2-(2,4-difluorophenyl)-2-(quinoline-6-carbonylamino)acetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccc(F)cc1F)c1ccc2ncccc2c1
InChIInChI=1S/C18H12F2N2O3/c19-12-4-5-13(14(20)9-12)16(18(24)25)22-17(23)11-3-6-15-10(8-11)2-1-7-21-15/h1-9,16H,(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeyWIZORTWVMAVPMS-INIZCTEOSA-N
XLogP3.07
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-hydroxy-2-(quinoline-6-carbonylamino)butanoic acid
CID 107821934
N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]quinoline-6-carboxamide
CID 86970978
2-(2,5-difluorophenyl)-2-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]acetic acid
CID 166321480
2-(quinoline-6-carbonylamino)butanoic acid
CID 62848486
2-[(3-fluorobenzoyl)amino]-2-(2-fluorophenyl)acetic acid
CID 75357523
2-(quinoline-6-carbonylamino)pentanoic acid
CID 62849349
N-[(4-fluorophenyl)methyl]quinoline-6-carboxamide
CID 59192191
2-methyl-3-(quinoline-6-carbonylamino)propanoic acid
CID 55126598
N-[2-(diethylamino)-2-oxo-1-phenylethyl]quinoline-6-carboxamide
CID 142776250
N-(1-aminopropan-2-yl)quinoline-6-carboxamide
CID 63730919
N-[(Z)-(2-fluorophenyl)methylideneamino]quinoline-6-carboxamide
CID 155530884
N-(3-bromo-4-fluorophenyl)quinoline-6-carboxamide
CID 115661425

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-difluorophenyl)-2-(quinoline-6-carbonylamino)acetic acid?
The IUPAC name of (2S)-2-(2,4-difluorophenyl)-2-(quinoline-6-carbonylamino)acetic acid (CID 97259411) is (2S)-2-(2,4-difluorophenyl)-2-(quinoline-6-carbonylamino)acetic acid.
What is the SMILES notation for (2S)-2-(2,4-difluorophenyl)-2-(quinoline-6-carbonylamino)acetic acid?
The canonical SMILES for (2S)-2-(2,4-difluorophenyl)-2-(quinoline-6-carbonylamino)acetic acid is O=C(N[C@H](C(=O)O)c1ccc(F)cc1F)c1ccc2ncccc2c1.
What is the InChIKey of (2S)-2-(2,4-difluorophenyl)-2-(quinoline-6-carbonylamino)acetic acid?
The InChIKey is WIZORTWVMAVPMS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H12F2N2O3/c19-12-4-5-13(14(20)9-12)16(18(24)25)22-17(23)11-3-6-15-10(8-11)2-1-7-21-15/h1-9,16H,(H,22,23)(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-2-(2,4-difluorophenyl)-2-(quinoline-6-carbonylamino)acetic acid?
(2S)-2-(2,4-difluorophenyl)-2-(quinoline-6-carbonylamino)acetic acid has a molecular weight of 342.30 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-difluorophenyl)-2-(quinoline-6-carbonylamino)acetic acid is sourced from PubChem (CID 97259411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).