(2S)-2-amino-4-(3-tert-butyl-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoic acid

C17H23FN2O3 — CID 166270586

IUPAC(2S)-2-amino-4-(3-tert-butyl-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoic acid
SMILESCC(C)(C)C1Cc2cc(F)ccc2N(C(=O)C[C@H](N)C(=O)O)C1
InChIInChI=1S/C17H23FN2O3/c1-17(2,3)11-6-10-7-12(18)4-5-14(10)20(9-11)15(21)8-13(19)16(22)23/h4-5,7,11,13H,6,8-9,19H2,1-3H3,(H,22,23)/t11?,13-/m0/s1
InChIKeyXFGBRGAKAUAFEE-YUZLPWPTSA-N
MW322.38 g/mol
LogP2.18
Rot. Bonds3

About (2S)-2-amino-4-(3-tert-butyl-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoic acid

(2S)-2-amino-4-(3-tert-butyl-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoic acid (PubChem CID 166270586) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is (2S)-2-amino-4-(3-tert-butyl-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(3-tert-butyl-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoic acid
PubChem CID166270586
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name(2S)-2-amino-4-(3-tert-butyl-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoic acid
SMILESCC(C)(C)C1Cc2cc(F)ccc2N(C(=O)C[C@H](N)C(=O)O)C1
InChIInChI=1S/C17H23FN2O3/c1-17(2,3)11-6-10-7-12(18)4-5-14(10)20(9-11)15(21)8-13(19)16(22)23/h4-5,7,11,13H,6,8-9,19H2,1-3H3,(H,22,23)/t11?,13-/m0/s1
InChIKeyXFGBRGAKAUAFEE-YUZLPWPTSA-N
XLogP2.18
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-4-(3-tert-butyl-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoic acid with MolForge

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Related Compounds

2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686313
2-(1-ethyl-5-fluoro-2,3-dihydroindol-2-yl)propanoic acid
CID 117201234
tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
2-(1-acetyl-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-4-yl)acetic acid
CID 82624855
2-(5-fluoro-1-propan-2-yl-2,3-dihydroindol-2-yl)acetic acid
CID 83870307
(2R)-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 175870480
3-(5-fluoro-1-propan-2-yl-2,3-dihydroindol-2-yl)propanoic acid
CID 117201252
1-(6-fluoro-2,3-dihydroindol-1-yl)-3,4,4-trimethylpentan-1-one
CID 86901344
4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
CID 120563413
tert-butyl (3S)-3-benzyl-6-fluoro-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 134951169
2-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 84629693
2-(1-ethyl-5-fluoro-2,3-dihydroindol-2-yl)propan-2-ol
CID 117201154

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(3-tert-butyl-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-(3-tert-butyl-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoic acid (CID 166270586) is (2S)-2-amino-4-(3-tert-butyl-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(3-tert-butyl-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(3-tert-butyl-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoic acid is CC(C)(C)C1Cc2cc(F)ccc2N(C(=O)C[C@H](N)C(=O)O)C1.
What is the InChIKey of (2S)-2-amino-4-(3-tert-butyl-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoic acid?
The InChIKey is XFGBRGAKAUAFEE-YUZLPWPTSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-17(2,3)11-6-10-7-12(18)4-5-14(10)20(9-11)15(21)8-13(19)16(22)23/h4-5,7,11,13H,6,8-9,19H2,1-3H3,(H,22,23)/t11?,13-/m0/s1.
What are the key properties of (2S)-2-amino-4-(3-tert-butyl-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoic acid?
(2S)-2-amino-4-(3-tert-butyl-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoic acid has a molecular weight of 322.38 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(3-tert-butyl-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 166270586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).