(3S)-3-(2-fluorophenyl)-3-[(2,6,8-trimethylquinoline-4-carbonyl)amino]propanoic acid

C22H21FN2O3 — CID 97270377

IUPAC(3S)-3-(2-fluorophenyl)-3-[(2,6,8-trimethylquinoline-4-carbonyl)amino]propanoic acid
SMILESCc1cc(C)c2nc(C)cc(C(=O)N[C@@H](CC(=O)O)c3ccccc3F)c2c1
InChIInChI=1S/C22H21FN2O3/c1-12-8-13(2)21-16(9-12)17(10-14(3)24-21)22(28)25-19(11-20(26)27)15-6-4-5-7-18(15)23/h4-10,19H,11H2,1-3H3,(H,25,28)(H,26,27)/t19-/m0/s1
InChIKeyOVICOWBMSMPZCC-IBGZPJMESA-N
MW380.42 g/mol
LogP4.24
Rot. Bonds5

About (3S)-3-(2-fluorophenyl)-3-[(2,6,8-trimethylquinoline-4-carbonyl)amino]propanoic acid

(3S)-3-(2-fluorophenyl)-3-[(2,6,8-trimethylquinoline-4-carbonyl)amino]propanoic acid (PubChem CID 97270377) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is (3S)-3-(2-fluorophenyl)-3-[(2,6,8-trimethylquinoline-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-fluorophenyl)-3-[(2,6,8-trimethylquinoline-4-carbonyl)amino]propanoic acid
PubChem CID97270377
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name(3S)-3-(2-fluorophenyl)-3-[(2,6,8-trimethylquinoline-4-carbonyl)amino]propanoic acid
SMILESCc1cc(C)c2nc(C)cc(C(=O)N[C@@H](CC(=O)O)c3ccccc3F)c2c1
InChIInChI=1S/C22H21FN2O3/c1-12-8-13(2)21-16(9-12)17(10-14(3)24-21)22(28)25-19(11-20(26)27)15-6-4-5-7-18(15)23/h4-10,19H,11H2,1-3H3,(H,25,28)(H,26,27)/t19-/m0/s1
InChIKeyOVICOWBMSMPZCC-IBGZPJMESA-N
XLogP4.24
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-(2-fluorophenyl)-3-[(2,6,8-trimethylquinoline-4-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

2,6,8-trimethyl-N-(3-phenylpropyl)quinoline-4-carboxamide
CID 50765976
3-(2-fluorophenyl)-3-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]propanoic acid
CID 72875177
8-fluoro-2-methyl-N-phenylquinoline-4-carboxamide
CID 110489296
N-benzyl-2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carboxamide
CID 19647542
N-[3-(dimethylamino)-1-phenylpropyl]-2,6-dimethylquinoline-4-carboxamide
CID 70742212
2,6,8-trimethyl-N-(2-piperidin-1-ylethyl)quinoline-4-carboxamide
CID 46291561
(3S)-3-(2-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid;(3S)-3-(3-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid
CID 158190881
3-[(3-fluoro-4-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 16777891
N-[(1S)-1,2-diphenylethyl]-6-fluoro-2-methylquinoline-4-carboxamide
CID 7237810
3-(2-methylphenyl)-3-[(2-methylpyridine-4-carbonyl)amino]propanoic acid
CID 90094238
(3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 71268833
2,6,8-trimethyl-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]quinoline-4-carboxamide
CID 70750036

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-fluorophenyl)-3-[(2,6,8-trimethylquinoline-4-carbonyl)amino]propanoic acid?
The IUPAC name of (3S)-3-(2-fluorophenyl)-3-[(2,6,8-trimethylquinoline-4-carbonyl)amino]propanoic acid (CID 97270377) is (3S)-3-(2-fluorophenyl)-3-[(2,6,8-trimethylquinoline-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for (3S)-3-(2-fluorophenyl)-3-[(2,6,8-trimethylquinoline-4-carbonyl)amino]propanoic acid?
The canonical SMILES for (3S)-3-(2-fluorophenyl)-3-[(2,6,8-trimethylquinoline-4-carbonyl)amino]propanoic acid is Cc1cc(C)c2nc(C)cc(C(=O)N[C@@H](CC(=O)O)c3ccccc3F)c2c1.
What is the InChIKey of (3S)-3-(2-fluorophenyl)-3-[(2,6,8-trimethylquinoline-4-carbonyl)amino]propanoic acid?
The InChIKey is OVICOWBMSMPZCC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-12-8-13(2)21-16(9-12)17(10-14(3)24-21)22(28)25-19(11-20(26)27)15-6-4-5-7-18(15)23/h4-10,19H,11H2,1-3H3,(H,25,28)(H,26,27)/t19-/m0/s1.
What are the key properties of (3S)-3-(2-fluorophenyl)-3-[(2,6,8-trimethylquinoline-4-carbonyl)amino]propanoic acid?
(3S)-3-(2-fluorophenyl)-3-[(2,6,8-trimethylquinoline-4-carbonyl)amino]propanoic acid has a molecular weight of 380.42 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-fluorophenyl)-3-[(2,6,8-trimethylquinoline-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 97270377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).