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

C16H19FN2O4 — CID 119360928

IUPAC(2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1CC(=O)Nc2cc(F)ccc21)C(=O)O
InChIInChI=1S/C16H19FN2O4/c1-8(2)5-13(16(22)23)19-15(21)11-7-14(20)18-12-6-9(17)3-4-10(11)12/h3-4,6,8,11,13H,5,7H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t11?,13-/m0/s1
InChIKeyHPTNASHSINVSFX-YUZLPWPTSA-N
MW322.34 g/mol
LogP1.87
Rot. Bonds5

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

(2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 119360928) has the molecular formula C16H19FN2O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is (2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-4-methylpentanoic acid
PubChem CID119360928
Molecular FormulaC16H19FN2O4
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC Name(2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1CC(=O)Nc2cc(F)ccc21)C(=O)O
InChIInChI=1S/C16H19FN2O4/c1-8(2)5-13(16(22)23)19-15(21)11-7-14(20)18-12-6-9(17)3-4-10(11)12/h3-4,6,8,11,13H,5,7H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t11?,13-/m0/s1
InChIKeyHPTNASHSINVSFX-YUZLPWPTSA-N
XLogP1.87
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]methyl]-4-methylpentanoic acid
CID 119252685
7-fluoro-N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 46535101
(4S)-7-fluoro-N-[(1S)-1-(2-fluorophenyl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 29421011
7-fluoro-N-[1-(furan-2-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 18137244
N-[(2R)-2-(ethylamino)propyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 120650315
(4S)-4-[[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]-4-phenylbutanoic acid
CID 99644152
N-[(2R)-2-(ethylamino)propyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide;hydrochloride
CID 120650314
4-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-5-phenylpentanoic acid
CID 120547282
N-cyclopropyl-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 18136489
(2R)-2-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]butanoic acid
CID 124683658
(2S)-2-[[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]butanoic acid
CID 124684330
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 86990620

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-4-methylpentanoic acid (CID 119360928) is (2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)C1CC(=O)Nc2cc(F)ccc21)C(=O)O.
What is the InChIKey of (2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is HPTNASHSINVSFX-YUZLPWPTSA-N. The full InChI is InChI=1S/C16H19FN2O4/c1-8(2)5-13(16(22)23)19-15(21)11-7-14(20)18-12-6-9(17)3-4-10(11)12/h3-4,6,8,11,13H,5,7H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t11?,13-/m0/s1.
What are the key properties of (2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-4-methylpentanoic acid?
(2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 322.34 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119360928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).