methyl (3R)-3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-(4-methylsulfanylphenyl)propanoate

C17H20N2O4S — CID 95298795

IUPACmethyl (3R)-3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-(4-methylsulfanylphenyl)propanoate
SMILESCOC(=O)C[C@@H](NC(=O)c1c(C)noc1C)c1ccc(SC)cc1
InChIInChI=1S/C17H20N2O4S/c1-10-16(11(2)23-19-10)17(21)18-14(9-15(20)22-3)12-5-7-13(24-4)8-6-12/h5-8,14H,9H2,1-4H3,(H,18,21)/t14-/m1/s1
InChIKeyHGJMRFUJXFDRGZ-CQSZACIVSA-N
MW348.42 g/mol
LogP3.05
Rot. Bonds6

About methyl (3R)-3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-(4-methylsulfanylphenyl)propanoate

methyl (3R)-3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-(4-methylsulfanylphenyl)propanoate (PubChem CID 95298795) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is methyl (3R)-3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-(4-methylsulfanylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-(4-methylsulfanylphenyl)propanoate
PubChem CID95298795
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Namemethyl (3R)-3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-(4-methylsulfanylphenyl)propanoate
SMILESCOC(=O)C[C@@H](NC(=O)c1c(C)noc1C)c1ccc(SC)cc1
InChIInChI=1S/C17H20N2O4S/c1-10-16(11(2)23-19-10)17(21)18-14(9-15(20)22-3)12-5-7-13(24-4)8-6-12/h5-8,14H,9H2,1-4H3,(H,18,21)/t14-/m1/s1
InChIKeyHGJMRFUJXFDRGZ-CQSZACIVSA-N
XLogP3.05
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]-1,2-oxazole-4-carboxamide
CID 46440611
N-[(1R)-2-hydroxy-1-phenylethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 103944578
methyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
CID 119318306
methyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
CID 120630951
methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
CID 119774586
methyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate
CID 119774570
methyl 3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-(4-methoxyphenyl)propanoate
CID 51110901
methyl 3-(2-aminopentanoylamino)-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
CID 119318307
methyl (3R)-3-(4-methylsulfanylphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate
CID 95304839
(3R)-3-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-3-phenylpropanoic acid
CID 95766310
N-[1-(4-butan-2-ylphenyl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 17249884
cis-(1S,2R)-2-[[(1S)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11893366

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-(4-methylsulfanylphenyl)propanoate?
The IUPAC name of methyl (3R)-3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-(4-methylsulfanylphenyl)propanoate (CID 95298795) is methyl (3R)-3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-(4-methylsulfanylphenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-(4-methylsulfanylphenyl)propanoate?
The canonical SMILES for methyl (3R)-3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-(4-methylsulfanylphenyl)propanoate is COC(=O)C[C@@H](NC(=O)c1c(C)noc1C)c1ccc(SC)cc1.
What is the InChIKey of methyl (3R)-3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-(4-methylsulfanylphenyl)propanoate?
The InChIKey is HGJMRFUJXFDRGZ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-10-16(11(2)23-19-10)17(21)18-14(9-15(20)22-3)12-5-7-13(24-4)8-6-12/h5-8,14H,9H2,1-4H3,(H,18,21)/t14-/m1/s1.
What are the key properties of methyl (3R)-3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-(4-methylsulfanylphenyl)propanoate?
methyl (3R)-3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-(4-methylsulfanylphenyl)propanoate has a molecular weight of 348.42 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-(4-methylsulfanylphenyl)propanoate is sourced from PubChem (CID 95298795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).