ethyl (2S)-3-methyl-2-[(5-methylsulfanyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoate

C18H22N2O4S — CID 46894788

IUPACethyl (2S)-3-methyl-2-[(5-methylsulfanyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoate
SMILESCCOC(=O)[C@@H](NC(=O)c1nc(-c2ccccc2)oc1SC)C(C)C
InChIInChI=1S/C18H22N2O4S/c1-5-23-17(22)13(11(2)3)19-15(21)14-18(25-4)24-16(20-14)12-9-7-6-8-10-12/h6-11,13H,5H2,1-4H3,(H,19,21)/t13-/m0/s1
InChIKeyXOIBOTQCJKZQAP-ZDUSSCGKSA-N
MW362.45 g/mol
LogP3.38
Rot. Bonds7

About ethyl (2S)-3-methyl-2-[(5-methylsulfanyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoate

ethyl (2S)-3-methyl-2-[(5-methylsulfanyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoate (PubChem CID 46894788) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is ethyl (2S)-3-methyl-2-[(5-methylsulfanyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoate.

Molecular Properties

Compound Nameethyl (2S)-3-methyl-2-[(5-methylsulfanyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoate
PubChem CID46894788
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Nameethyl (2S)-3-methyl-2-[(5-methylsulfanyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoate
SMILESCCOC(=O)[C@@H](NC(=O)c1nc(-c2ccccc2)oc1SC)C(C)C
InChIInChI=1S/C18H22N2O4S/c1-5-23-17(22)13(11(2)3)19-15(21)14-18(25-4)24-16(20-14)12-9-7-6-8-10-12/h6-11,13H,5H2,1-4H3,(H,19,21)/t13-/m0/s1
InChIKeyXOIBOTQCJKZQAP-ZDUSSCGKSA-N
XLogP3.38
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-methyl-2-[(5-methylsulfanyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoate?
The IUPAC name of ethyl (2S)-3-methyl-2-[(5-methylsulfanyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoate (CID 46894788) is ethyl (2S)-3-methyl-2-[(5-methylsulfanyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoate.
What is the SMILES notation for ethyl (2S)-3-methyl-2-[(5-methylsulfanyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoate?
The canonical SMILES for ethyl (2S)-3-methyl-2-[(5-methylsulfanyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoate is CCOC(=O)[C@@H](NC(=O)c1nc(-c2ccccc2)oc1SC)C(C)C.
What is the InChIKey of ethyl (2S)-3-methyl-2-[(5-methylsulfanyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoate?
The InChIKey is XOIBOTQCJKZQAP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-5-23-17(22)13(11(2)3)19-15(21)14-18(25-4)24-16(20-14)12-9-7-6-8-10-12/h6-11,13H,5H2,1-4H3,(H,19,21)/t13-/m0/s1.
What are the key properties of ethyl (2S)-3-methyl-2-[(5-methylsulfanyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoate?
ethyl (2S)-3-methyl-2-[(5-methylsulfanyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoate has a molecular weight of 362.45 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-methyl-2-[(5-methylsulfanyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoate is sourced from PubChem (CID 46894788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).