[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate

C23H27N3O7S — CID 2596134

IUPAC[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
SMILESCCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C23H27N3O7S/c1-4-24-23(29)25-21(27)15(2)33-22(28)17-11-12-19(32-3)20(14-17)34(30,31)26-13-7-9-16-8-5-6-10-18(16)26/h5-6,8,10-12,14-15H,4,7,9,13H2,1-3H3,(H2,24,25,27,29)/t15-/m1/s1
InChIKeyPJLZTTWIKBFUAS-OAHLLOKOSA-N
MW489.55 g/mol
LogP2.23
Rot. Bonds7

About [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate

[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate (PubChem CID 2596134) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
PubChem CID2596134
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Name[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
SMILESCCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C23H27N3O7S/c1-4-24-23(29)25-21(27)15(2)33-22(28)17-11-12-19(32-3)20(14-17)34(30,31)26-13-7-9-16-8-5-6-10-18(16)26/h5-6,8,10-12,14-15H,4,7,9,13H2,1-3H3,(H2,24,25,27,29)/t15-/m1/s1
InChIKeyPJLZTTWIKBFUAS-OAHLLOKOSA-N
XLogP2.23
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

phenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
CID 4527658
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 3997114
N-(2-aminoethyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzamide
CID 119383156
naphthalen-1-ylmethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
CID 2540593
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 26241457
N-butyl-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxy-N-methylbenzamide
CID 27702630
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2576633
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxy-N-[(2-methoxy-4-pyridinyl)methyl]benzamide
CID 43046318
methyl 3-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxybenzoate
CID 71865336
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2632242
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 27045228
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 41113700

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate?
The IUPAC name of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate (CID 2596134) is [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate.
What is the SMILES notation for [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate?
The canonical SMILES for [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate is CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCc3ccccc32)c1.
What is the InChIKey of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate?
The InChIKey is PJLZTTWIKBFUAS-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H27N3O7S/c1-4-24-23(29)25-21(27)15(2)33-22(28)17-11-12-19(32-3)20(14-17)34(30,31)26-13-7-9-16-8-5-6-10-18(16)26/h5-6,8,10-12,14-15H,4,7,9,13H2,1-3H3,(H2,24,25,27,29)/t15-/m1/s1.
What are the key properties of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate?
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate has a molecular weight of 489.55 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate is sourced from PubChem (CID 2596134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).