(2R,4S)-5,7-dimethyl-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C20H22N2O3 — CID 15168574

IUPAC(2R,4S)-5,7-dimethyl-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCc1cc(C)c2c(c1)N[C@@H](C(=O)O)C[C@@H]2NC(=O)Cc1ccccc1
InChIInChI=1S/C20H22N2O3/c1-12-8-13(2)19-15(9-12)21-17(20(24)25)11-16(19)22-18(23)10-14-6-4-3-5-7-14/h3-9,16-17,21H,10-11H2,1-2H3,(H,22,23)(H,24,25)/t16-,17+/m0/s1
InChIKeyLTOXISCDWWLMGR-DLBZAZTESA-N
MW338.41 g/mol
LogP2.97
Rot. Bonds4

About (2R,4S)-5,7-dimethyl-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

(2R,4S)-5,7-dimethyl-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 15168574) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (2R,4S)-5,7-dimethyl-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-5,7-dimethyl-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID15168574
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(2R,4S)-5,7-dimethyl-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCc1cc(C)c2c(c1)N[C@@H](C(=O)O)C[C@@H]2NC(=O)Cc1ccccc1
InChIInChI=1S/C20H22N2O3/c1-12-8-13(2)19-15(9-12)21-17(20(24)25)11-16(19)22-18(23)10-14-6-4-3-5-7-14/h3-9,16-17,21H,10-11H2,1-2H3,(H,22,23)(H,24,25)/t16-,17+/m0/s1
InChIKeyLTOXISCDWWLMGR-DLBZAZTESA-N
XLogP2.97
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R,4S)-5,7-dimethyl-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[[1-methyl-5-[(2-methyl-3-phenylphenyl)carbamoyl]-6-oxo-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 134177894
3-(4-Methylphenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride
CID 49862018
6,7-Dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 646406
8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 3115075
7,9-Dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 3125599
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 45264210
3-[[4-Oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 49862723
(2S)-2-[[(3R)-1-(carboxymethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 73349633
6,9-Dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 3124355
3a,4,5,11c-tetrahydro-3H-benzo[f]cyclopenta[c]quinoline-4-carboxylic acid
CID 4240945
US11673883, Example 46
CID 132166442
2-[(1S)-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 97280014

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-5,7-dimethyl-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of (2R,4S)-5,7-dimethyl-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 15168574) is (2R,4S)-5,7-dimethyl-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-5,7-dimethyl-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for (2R,4S)-5,7-dimethyl-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is Cc1cc(C)c2c(c1)N[C@@H](C(=O)O)C[C@@H]2NC(=O)Cc1ccccc1.
What is the InChIKey of (2R,4S)-5,7-dimethyl-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is LTOXISCDWWLMGR-DLBZAZTESA-N. The full InChI is InChI=1S/C20H22N2O3/c1-12-8-13(2)19-15(9-12)21-17(20(24)25)11-16(19)22-18(23)10-14-6-4-3-5-7-14/h3-9,16-17,21H,10-11H2,1-2H3,(H,22,23)(H,24,25)/t16-,17+/m0/s1.
What are the key properties of (2R,4S)-5,7-dimethyl-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
(2R,4S)-5,7-dimethyl-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-5,7-dimethyl-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 15168574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).