4-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-4-oxobutanoic acid

C27H26N2O4 — CID 46879343

IUPAC4-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-4-oxobutanoic acid
SMILESC[C@H]1C[C@@H](N(C(=O)CCC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C27H26N2O4/c1-19-18-24(29(21-12-6-3-7-13-21)25(30)16-17-26(31)32)22-14-8-9-15-23(22)28(19)27(33)20-10-4-2-5-11-20/h2-15,19,24H,16-18H2,1H3,(H,31,32)/t19-,24+/m0/s1
InChIKeySKMCUINBBWXWBC-YADARESESA-N
MW442.52 g/mol
LogP5.06
Rot. Bonds6

About 4-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-4-oxobutanoic acid

4-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-4-oxobutanoic acid (PubChem CID 46879343) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-4-oxobutanoic acid
PubChem CID46879343
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name4-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-4-oxobutanoic acid
SMILESC[C@H]1C[C@@H](N(C(=O)CCC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C27H26N2O4/c1-19-18-24(29(21-12-6-3-7-13-21)25(30)16-17-26(31)32)22-14-8-9-15-23(22)28(19)27(33)20-10-4-2-5-11-20/h2-15,19,24H,16-18H2,1H3,(H,31,32)/t19-,24+/m0/s1
InChIKeySKMCUINBBWXWBC-YADARESESA-N
XLogP5.06
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-4-oxobutanoic acid?
The IUPAC name of 4-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-4-oxobutanoic acid (CID 46879343) is 4-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-4-oxobutanoic acid is C[C@H]1C[C@@H](N(C(=O)CCC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1.
What is the InChIKey of 4-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-4-oxobutanoic acid?
The InChIKey is SKMCUINBBWXWBC-YADARESESA-N. The full InChI is InChI=1S/C27H26N2O4/c1-19-18-24(29(21-12-6-3-7-13-21)25(30)16-17-26(31)32)22-14-8-9-15-23(22)28(19)27(33)20-10-4-2-5-11-20/h2-15,19,24H,16-18H2,1H3,(H,31,32)/t19-,24+/m0/s1.
What are the key properties of 4-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-4-oxobutanoic acid?
4-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-4-oxobutanoic acid has a molecular weight of 442.52 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-4-oxobutanoic acid is sourced from PubChem (CID 46879343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).