2-[4-[[(2R,4S)-1-acetyl-6-carbamoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid

C21H23N3O4 — CID 66625594

IUPAC2-[4-[[(2R,4S)-1-acetyl-6-carbamoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid
SMILESCC(=O)N1c2ccc(C(N)=O)cc2[C@@H](Nc2ccc(CC(=O)O)cc2)C[C@H]1C
InChIInChI=1S/C21H23N3O4/c1-12-9-18(23-16-6-3-14(4-7-16)10-20(26)27)17-11-15(21(22)28)5-8-19(17)24(12)13(2)25/h3-8,11-12,18,23H,9-10H2,1-2H3,(H2,22,28)(H,26,27)/t12-,18+/m1/s1
InChIKeySXYXAJPPULBRTD-XIKOKIGWSA-N
MW381.43 g/mol
LogP2.71
Rot. Bonds5

About 2-[4-[[(2R,4S)-1-acetyl-6-carbamoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid

2-[4-[[(2R,4S)-1-acetyl-6-carbamoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid (PubChem CID 66625594) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[4-[[(2R,4S)-1-acetyl-6-carbamoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2R,4S)-1-acetyl-6-carbamoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid
PubChem CID66625594
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name2-[4-[[(2R,4S)-1-acetyl-6-carbamoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid
SMILESCC(=O)N1c2ccc(C(N)=O)cc2[C@@H](Nc2ccc(CC(=O)O)cc2)C[C@H]1C
InChIInChI=1S/C21H23N3O4/c1-12-9-18(23-16-6-3-14(4-7-16)10-20(26)27)17-11-15(21(22)28)5-8-19(17)24(12)13(2)25/h3-8,11-12,18,23H,9-10H2,1-2H3,(H2,22,28)(H,26,27)/t12-,18+/m1/s1
InChIKeySXYXAJPPULBRTD-XIKOKIGWSA-N
XLogP2.71
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[(2R,4S)-1-acetyl-6-carbamoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid with MolForge

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Related Compounds

(2S,4R)-1-acetyl-4-[4-(2-amino-2-oxoethyl)anilino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 66625459
1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 25254949
3-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propanoic acid
CID 90373971
1-acetyl-2-methyl-4-(3-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 58032147
1-[(2S,4S)-6-fluoro-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118870774
1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone
CID 90364431
1-acetyl-4-(4-chloroanilino)-N-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 58032196
4-[(1-acetyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-methylbenzamide
CID 66625549
4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 67205954
1-[6-fluoro-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 87080319
1-acetyl-2-methyl-4-[4-(2-methyl-1,3-thiazol-4-yl)anilino]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 46931338
1-[4-[4-(methoxymethyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 25254317

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R,4S)-1-acetyl-6-carbamoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(2R,4S)-1-acetyl-6-carbamoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid (CID 66625594) is 2-[4-[[(2R,4S)-1-acetyl-6-carbamoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(2R,4S)-1-acetyl-6-carbamoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(2R,4S)-1-acetyl-6-carbamoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid is CC(=O)N1c2ccc(C(N)=O)cc2[C@@H](Nc2ccc(CC(=O)O)cc2)C[C@H]1C.
What is the InChIKey of 2-[4-[[(2R,4S)-1-acetyl-6-carbamoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid?
The InChIKey is SXYXAJPPULBRTD-XIKOKIGWSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-12-9-18(23-16-6-3-14(4-7-16)10-20(26)27)17-11-15(21(22)28)5-8-19(17)24(12)13(2)25/h3-8,11-12,18,23H,9-10H2,1-2H3,(H2,22,28)(H,26,27)/t12-,18+/m1/s1.
What are the key properties of 2-[4-[[(2R,4S)-1-acetyl-6-carbamoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid?
2-[4-[[(2R,4S)-1-acetyl-6-carbamoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid has a molecular weight of 381.43 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R,4S)-1-acetyl-6-carbamoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 66625594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).