2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]acetic acid

C21H22FN3O4 — CID 69374584

IUPAC2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]acetic acid
SMILESN[C@@H](CC(=O)NC1C(=O)Nc2ccccc2C1CC(=O)O)Cc1ccccc1F
InChIInChI=1S/C21H22FN3O4/c22-16-7-3-1-5-12(16)9-13(23)10-18(26)25-20-15(11-19(27)28)14-6-2-4-8-17(14)24-21(20)29/h1-8,13,15,20H,9-11,23H2,(H,24,29)(H,25,26)(H,27,28)/t13-,15?,20?/m1/s1
InChIKeyAIVPYNGUTKCEOK-JUJQQSPASA-N
MW399.42 g/mol
LogP1.78
Rot. Bonds7

About 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]acetic acid

2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]acetic acid (PubChem CID 69374584) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]acetic acid
PubChem CID69374584
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]acetic acid
SMILESN[C@@H](CC(=O)NC1C(=O)Nc2ccccc2C1CC(=O)O)Cc1ccccc1F
InChIInChI=1S/C21H22FN3O4/c22-16-7-3-1-5-12(16)9-13(23)10-18(26)25-20-15(11-19(27)28)14-6-2-4-8-17(14)24-21(20)29/h1-8,13,15,20H,9-11,23H2,(H,24,29)(H,25,26)(H,27,28)/t13-,15?,20?/m1/s1
InChIKeyAIVPYNGUTKCEOK-JUJQQSPASA-N
XLogP1.78
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]acetic acid?
The IUPAC name of 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]acetic acid (CID 69374584) is 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]acetic acid?
The canonical SMILES for 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]acetic acid is N[C@@H](CC(=O)NC1C(=O)Nc2ccccc2C1CC(=O)O)Cc1ccccc1F.
What is the InChIKey of 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]acetic acid?
The InChIKey is AIVPYNGUTKCEOK-JUJQQSPASA-N. The full InChI is InChI=1S/C21H22FN3O4/c22-16-7-3-1-5-12(16)9-13(23)10-18(26)25-20-15(11-19(27)28)14-6-2-4-8-17(14)24-21(20)29/h1-8,13,15,20H,9-11,23H2,(H,24,29)(H,25,26)(H,27,28)/t13-,15?,20?/m1/s1.
What are the key properties of 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]acetic acid?
2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]acetic acid has a molecular weight of 399.42 g/mol, XLogP of 1.78, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]acetic acid is sourced from PubChem (CID 69374584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).