(4S)-4-[[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]-4-phenylbutanoic acid

C20H19FN2O4 — CID 99644152

IUPAC(4S)-4-[[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]-4-phenylbutanoic acid
SMILESO=C(O)CC[C@H](NC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C20H19FN2O4/c21-13-6-7-14-15(11-18(24)22-17(14)10-13)20(27)23-16(8-9-19(25)26)12-4-2-1-3-5-12/h1-7,10,15-16H,8-9,11H2,(H,22,24)(H,23,27)(H,25,26)/t15-,16-/m0/s1
InChIKeyFTAHKNJFWRCLTG-HOTGVXAUSA-N
MW370.38 g/mol
LogP2.97
Rot. Bonds6

About (4S)-4-[[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]-4-phenylbutanoic acid

(4S)-4-[[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]-4-phenylbutanoic acid (PubChem CID 99644152) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is (4S)-4-[[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]-4-phenylbutanoic acid
PubChem CID99644152
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Name(4S)-4-[[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]-4-phenylbutanoic acid
SMILESO=C(O)CC[C@H](NC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C20H19FN2O4/c21-13-6-7-14-15(11-18(24)22-17(14)10-13)20(27)23-16(8-9-19(25)26)12-4-2-1-3-5-12/h1-7,10,15-16H,8-9,11H2,(H,22,24)(H,23,27)(H,25,26)/t15-,16-/m0/s1
InChIKeyFTAHKNJFWRCLTG-HOTGVXAUSA-N
XLogP2.97
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (4S)-4-[[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]-4-phenylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-5-phenylpentanoic acid
CID 120547282
7-fluoro-2-oxo-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 86996050
4-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-4-methylpentanoic acid
CID 119203639
7-fluoro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 110888737
(2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-4-methylpentanoic acid
CID 119360928
7-fluoro-N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 46535101
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 86990620
7-fluoro-N-(3-methylbutyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 18136289
7-fluoro-N-[1-(furan-2-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 18137244
N-cyclopropyl-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 18136489
(4R)-7-fluoro-2-oxo-N-[(1-phenylcyclobutyl)methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 41412645
7-fluoro-2-oxo-N-[(3-phenylcyclobutyl)methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 167920082

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (4S)-4-[[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]-4-phenylbutanoic acid (CID 99644152) is (4S)-4-[[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (4S)-4-[[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (4S)-4-[[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]-4-phenylbutanoic acid is O=C(O)CC[C@H](NC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21)c1ccccc1.
What is the InChIKey of (4S)-4-[[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]-4-phenylbutanoic acid?
The InChIKey is FTAHKNJFWRCLTG-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H19FN2O4/c21-13-6-7-14-15(11-18(24)22-17(14)10-13)20(27)23-16(8-9-19(25)26)12-4-2-1-3-5-12/h1-7,10,15-16H,8-9,11H2,(H,22,24)(H,23,27)(H,25,26)/t15-,16-/m0/s1.
What are the key properties of (4S)-4-[[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]-4-phenylbutanoic acid?
(4S)-4-[[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]-4-phenylbutanoic acid has a molecular weight of 370.38 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 99644152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).