[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-ethyl-3-methylquinoline-4-carboxylate

C23H23N3O4 — CID 2675148

IUPAC[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)O[C@H](C(=O)NC(=O)NC)c2ccccc2)c1C
InChIInChI=1S/C23H23N3O4/c1-4-17-14(2)19(16-12-8-9-13-18(16)25-17)22(28)30-20(15-10-6-5-7-11-15)21(27)26-23(29)24-3/h5-13,20H,4H2,1-3H3,(H2,24,26,27,29)/t20-/m0/s1
InChIKeyAPHQLECSYGWKAE-FQEVSTJZSA-N
MW405.45 g/mol
LogP3.46
Rot. Bonds5

About [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-ethyl-3-methylquinoline-4-carboxylate

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-ethyl-3-methylquinoline-4-carboxylate (PubChem CID 2675148) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-ethyl-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-ethyl-3-methylquinoline-4-carboxylate
PubChem CID2675148
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)O[C@H](C(=O)NC(=O)NC)c2ccccc2)c1C
InChIInChI=1S/C23H23N3O4/c1-4-17-14(2)19(16-12-8-9-13-18(16)25-17)22(28)30-20(15-10-6-5-7-11-15)21(27)26-23(29)24-3/h5-13,20H,4H2,1-3H3,(H2,24,26,27,29)/t20-/m0/s1
InChIKeyAPHQLECSYGWKAE-FQEVSTJZSA-N
XLogP3.46
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-ethyl-3-methylquinoline-4-carboxylate with MolForge

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Related Compounds

[(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2592746
(1-amino-1-oxopropan-2-yl) 2-ethyl-3-methylquinoline-4-carboxylate
CID 3941582
[2-(methylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2417862
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839938
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666353
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2428274
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2592720
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methylquinoline-4-carboxylate
CID 7351543
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847100
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7478175
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 8907857
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847109

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-ethyl-3-methylquinoline-4-carboxylate (CID 2675148) is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-ethyl-3-methylquinoline-4-carboxylate.
What is the SMILES notation for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The canonical SMILES for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-ethyl-3-methylquinoline-4-carboxylate is CCc1nc2ccccc2c(C(=O)O[C@H](C(=O)NC(=O)NC)c2ccccc2)c1C.
What is the InChIKey of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The InChIKey is APHQLECSYGWKAE-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-4-17-14(2)19(16-12-8-9-13-18(16)25-17)22(28)30-20(15-10-6-5-7-11-15)21(27)26-23(29)24-3/h5-13,20H,4H2,1-3H3,(H2,24,26,27,29)/t20-/m0/s1.
What are the key properties of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-ethyl-3-methylquinoline-4-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-ethyl-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 2675148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).