methyl 3-methyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]butanoate

C14H16N2O4S — CID 43422688

IUPACmethyl 3-methyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)c1cc(-c2cccs2)on1)C(C)C
InChIInChI=1S/C14H16N2O4S/c1-8(2)12(14(18)19-3)15-13(17)9-7-10(20-16-9)11-5-4-6-21-11/h4-8,12H,1-3H3,(H,15,17)
InChIKeyHQNRLZTWCIDNGG-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.33
Rot. Bonds5

About methyl 3-methyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]butanoate

methyl 3-methyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]butanoate (PubChem CID 43422688) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 3-methyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]butanoate
PubChem CID43422688
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl 3-methyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)c1cc(-c2cccs2)on1)C(C)C
InChIInChI=1S/C14H16N2O4S/c1-8(2)12(14(18)19-3)15-13(17)9-7-10(20-16-9)11-5-4-6-21-11/h4-8,12H,1-3H3,(H,15,17)
InChIKeyHQNRLZTWCIDNGG-UHFFFAOYSA-N
XLogP2.33
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-methyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 61137275
(2R)-3-methyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 79010933
3-methyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentanoic acid
CID 43356462
N-(1-hydroxypropan-2-yl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 43418627
N-(2-hydroxy-3-methylbutyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 115744558
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 106353110
(2S)-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentanoic acid
CID 107564210
N-[(S)-phenyl(thiophen-2-yl)methyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 92574304
N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 52508994
2-cyclopropyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]acetic acid
CID 62695945
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 19582703
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 98272059

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]butanoate (CID 43422688) is methyl 3-methyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]butanoate is COC(=O)C(NC(=O)c1cc(-c2cccs2)on1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]butanoate?
The InChIKey is HQNRLZTWCIDNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-8(2)12(14(18)19-3)15-13(17)9-7-10(20-16-9)11-5-4-6-21-11/h4-8,12H,1-3H3,(H,15,17).
What are the key properties of methyl 3-methyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]butanoate?
methyl 3-methyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]butanoate has a molecular weight of 308.36 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]butanoate is sourced from PubChem (CID 43422688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).