methyl 4-oxo-3-(propan-2-ylamino)-4-thiophen-2-ylbutanoate

C12H17NO3S — CID 82348614

IUPACmethyl 4-oxo-3-(propan-2-ylamino)-4-thiophen-2-ylbutanoate
SMILESCOC(=O)CC(NC(C)C)C(=O)c1cccs1
InChIInChI=1S/C12H17NO3S/c1-8(2)13-9(7-11(14)16-3)12(15)10-5-4-6-17-10/h4-6,8-9,13H,7H2,1-3H3
InChIKeyVFKQXIODFITYDX-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.86
Rot. Bonds6

About methyl 4-oxo-3-(propan-2-ylamino)-4-thiophen-2-ylbutanoate

methyl 4-oxo-3-(propan-2-ylamino)-4-thiophen-2-ylbutanoate (PubChem CID 82348614) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl 4-oxo-3-(propan-2-ylamino)-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Namemethyl 4-oxo-3-(propan-2-ylamino)-4-thiophen-2-ylbutanoate
PubChem CID82348614
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Namemethyl 4-oxo-3-(propan-2-ylamino)-4-thiophen-2-ylbutanoate
SMILESCOC(=O)CC(NC(C)C)C(=O)c1cccs1
InChIInChI=1S/C12H17NO3S/c1-8(2)13-9(7-11(14)16-3)12(15)10-5-4-6-17-10/h4-6,8-9,13H,7H2,1-3H3
InChIKeyVFKQXIODFITYDX-UHFFFAOYSA-N
XLogP1.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2-methoxyethylamino)-5-oxo-5-thiophen-2-ylpentanoate
CID 82348695
(2S)-2-(methylamino)-1-thiophen-2-ylpropan-1-one
CID 93492517
methyl (3R)-3-amino-4-thiophen-2-ylbutanoate
CID 141263920
methyl 4-(4-methoxy-3-methylphenyl)-4-oxo-3-(propan-2-ylamino)butanoate
CID 82348268
2-amino-4-methoxy-1-thiophen-2-ylbutan-1-one
CID 116567437
methyl 5-oxo-5-phenyl-4-(propan-2-ylamino)pentanoate
CID 82347400
methyl 3-(3-methylpentan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 43724906
(2R)-5-methoxy-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
CID 107820841
methyl 2-[[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl]-propan-2-ylamino]acetate
CID 62026843
N-(4-methoxy-4-oxobutan-2-yl)-1-thiophen-2-ylmethanimine oxide
CID 12033166
methyl 2-[methyl(1-thiophen-2-ylethyl)amino]acetate
CID 60699787
(2R)-2-methoxy-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]propanamide
CID 97240926

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3-(propan-2-ylamino)-4-thiophen-2-ylbutanoate?
The IUPAC name of methyl 4-oxo-3-(propan-2-ylamino)-4-thiophen-2-ylbutanoate (CID 82348614) is methyl 4-oxo-3-(propan-2-ylamino)-4-thiophen-2-ylbutanoate.
What is the SMILES notation for methyl 4-oxo-3-(propan-2-ylamino)-4-thiophen-2-ylbutanoate?
The canonical SMILES for methyl 4-oxo-3-(propan-2-ylamino)-4-thiophen-2-ylbutanoate is COC(=O)CC(NC(C)C)C(=O)c1cccs1.
What is the InChIKey of methyl 4-oxo-3-(propan-2-ylamino)-4-thiophen-2-ylbutanoate?
The InChIKey is VFKQXIODFITYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8(2)13-9(7-11(14)16-3)12(15)10-5-4-6-17-10/h4-6,8-9,13H,7H2,1-3H3.
What are the key properties of methyl 4-oxo-3-(propan-2-ylamino)-4-thiophen-2-ylbutanoate?
methyl 4-oxo-3-(propan-2-ylamino)-4-thiophen-2-ylbutanoate has a molecular weight of 255.34 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3-(propan-2-ylamino)-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 82348614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).