2-[[1-(2-carboxyethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid

C22H24N2O5 — CID 70448850

IUPAC2-[[1-(2-carboxyethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid
SMILESO=C(O)CCN1C(=O)C(NC(CCc2ccccc2)C(=O)O)Cc2ccccc21
InChIInChI=1S/C22H24N2O5/c25-20(26)12-13-24-19-9-5-4-8-16(19)14-18(21(24)27)23-17(22(28)29)11-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)
InChIKeyNRQVAXBWZPQSLG-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.09
Rot. Bonds9

About 2-[[1-(2-carboxyethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid

2-[[1-(2-carboxyethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid (PubChem CID 70448850) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[[1-(2-carboxyethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(2-carboxyethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid
PubChem CID70448850
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name2-[[1-(2-carboxyethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid
SMILESO=C(O)CCN1C(=O)C(NC(CCc2ccccc2)C(=O)O)Cc2ccccc21
InChIInChI=1S/C22H24N2O5/c25-20(26)12-13-24-19-9-5-4-8-16(19)14-18(21(24)27)23-17(22(28)29)11-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)
InChIKeyNRQVAXBWZPQSLG-UHFFFAOYSA-N
XLogP2.09
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[1-(2-carboxyethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 13243516
2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid
CID 21478457
2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid
CID 70547240
(2R)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid
CID 13375127
2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid
CID 101223542
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 66746620
2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid chloride
CID 71296885
2-[(3R)-3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;hydrochloride
CID 56924237
(2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide
CID 67716816
2-[(3S)-3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;methanesulfonic acid
CID 175073812
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid;hydrochloride
CID 13338738
(2S)-2-[[5-[(4-aminophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid
CID 67713999

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-carboxyethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid?
The IUPAC name of 2-[[1-(2-carboxyethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid (CID 70448850) is 2-[[1-(2-carboxyethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[[1-(2-carboxyethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 2-[[1-(2-carboxyethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid is O=C(O)CCN1C(=O)C(NC(CCc2ccccc2)C(=O)O)Cc2ccccc21.
What is the InChIKey of 2-[[1-(2-carboxyethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid?
The InChIKey is NRQVAXBWZPQSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c25-20(26)12-13-24-19-9-5-4-8-16(19)14-18(21(24)27)23-17(22(28)29)11-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29).
What are the key properties of 2-[[1-(2-carboxyethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid?
2-[[1-(2-carboxyethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid has a molecular weight of 396.44 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-carboxyethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 70448850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).