2-(4-methoxyphenyl)ethyl (2R)-4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoate

C24H26N2O4S — CID 52908952

IUPAC2-(4-methoxyphenyl)ethyl (2R)-4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoate
SMILESCOc1ccc(CCOC(=O)[C@@H](CCSC)NC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C24H26N2O4S/c1-29-19-10-7-17(8-11-19)13-15-30-24(28)22(14-16-31-2)26-23(27)21-12-9-18-5-3-4-6-20(18)25-21/h3-12,22H,13-16H2,1-2H3,(H,26,27)/t22-/m1/s1
InChIKeyKSBCVIGLVYOISS-JOCHJYFZSA-N
MW438.55 g/mol
LogP3.88
Rot. Bonds10

About 2-(4-methoxyphenyl)ethyl (2R)-4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoate

2-(4-methoxyphenyl)ethyl (2R)-4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoate (PubChem CID 52908952) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)ethyl (2R)-4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoate.

Molecular Properties

Compound Name2-(4-methoxyphenyl)ethyl (2R)-4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoate
PubChem CID52908952
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name2-(4-methoxyphenyl)ethyl (2R)-4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoate
SMILESCOc1ccc(CCOC(=O)[C@@H](CCSC)NC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C24H26N2O4S/c1-29-19-10-7-17(8-11-19)13-15-30-24(28)22(14-16-31-2)26-23(27)21-12-9-18-5-3-4-6-20(18)25-21/h3-12,22H,13-16H2,1-2H3,(H,26,27)/t22-/m1/s1
InChIKeyKSBCVIGLVYOISS-JOCHJYFZSA-N
XLogP3.88
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]quinoline-2-carboxamide
CID 51098462
N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 94820201
N-[2-(4-methoxyphenyl)ethyl]quinoline-2-carboxamide
CID 2093012
2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55335128
N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]quinoline-2-carboxamide
CID 167985672
N-[1-[(1-cyclopropylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 47084331
N-(2-methoxyethoxy)quinoline-2-carboxamide
CID 79676009
(2S)-2-(quinoline-2-carbonylamino)pentanoic acid
CID 107564261
[3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid
CID 3723260
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)ethyl (2R)-4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoate?
The IUPAC name of 2-(4-methoxyphenyl)ethyl (2R)-4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoate (CID 52908952) is 2-(4-methoxyphenyl)ethyl (2R)-4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoate.
What is the SMILES notation for 2-(4-methoxyphenyl)ethyl (2R)-4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoate?
The canonical SMILES for 2-(4-methoxyphenyl)ethyl (2R)-4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoate is COc1ccc(CCOC(=O)[C@@H](CCSC)NC(=O)c2ccc3ccccc3n2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)ethyl (2R)-4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoate?
The InChIKey is KSBCVIGLVYOISS-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-29-19-10-7-17(8-11-19)13-15-30-24(28)22(14-16-31-2)26-23(27)21-12-9-18-5-3-4-6-20(18)25-21/h3-12,22H,13-16H2,1-2H3,(H,26,27)/t22-/m1/s1.
What are the key properties of 2-(4-methoxyphenyl)ethyl (2R)-4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoate?
2-(4-methoxyphenyl)ethyl (2R)-4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoate has a molecular weight of 438.55 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)ethyl (2R)-4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoate is sourced from PubChem (CID 52908952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).