[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-thiophen-3-ylacetate

C12H16N2O4S — CID 7968677

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-thiophen-3-ylacetate
SMILESCC(C)[C@H](OC(=O)Cc1ccsc1)C(=O)NC(N)=O
InChIInChI=1S/C12H16N2O4S/c1-7(2)10(11(16)14-12(13)17)18-9(15)5-8-3-4-19-6-8/h3-4,6-7,10H,5H2,1-2H3,(H3,13,14,16,17)/t10-/m0/s1
InChIKeyYSPNNBMZQPHOQW-JTQLQIEISA-N
MW284.34 g/mol
LogP1.05
Rot. Bonds5

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-thiophen-3-ylacetate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-thiophen-3-ylacetate (PubChem CID 7968677) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-thiophen-3-ylacetate
PubChem CID7968677
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-thiophen-3-ylacetate
SMILESCC(C)[C@H](OC(=O)Cc1ccsc1)C(=O)NC(N)=O
InChIInChI=1S/C12H16N2O4S/c1-7(2)10(11(16)14-12(13)17)18-9(15)5-8-3-4-19-6-8/h3-4,6-7,10H,5H2,1-2H3,(H3,13,14,16,17)/t10-/m0/s1
InChIKeyYSPNNBMZQPHOQW-JTQLQIEISA-N
XLogP1.05
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 7846762
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate
CID 2591052
3-ethoxy-4-methyl-1-thiophen-3-ylpentan-2-one
CID 116708767
[(2S)-2-methylbutyl] 2-thiophen-3-ylacetate
CID 101245181
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 7903248
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918373
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 18080365
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-phenylbenzoate
CID 18080375
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-benzoylphenoxy)acetate
CID 7839628
4-amino-5-methyl-1-thiophen-3-ylhexan-2-one
CID 116606372
methane;methanol;methyl 2-thiophen-3-ylacetate;2-thiophen-3-ylacetic acid
CID 157188448
2-amino-3-methyl-N-(2-thiophen-3-ylethyl)butanamide;hydrochloride
CID 119288925

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-thiophen-3-ylacetate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-thiophen-3-ylacetate (CID 7968677) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-thiophen-3-ylacetate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-thiophen-3-ylacetate is CC(C)[C@H](OC(=O)Cc1ccsc1)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-thiophen-3-ylacetate?
The InChIKey is YSPNNBMZQPHOQW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-7(2)10(11(16)14-12(13)17)18-9(15)5-8-3-4-19-6-8/h3-4,6-7,10H,5H2,1-2H3,(H3,13,14,16,17)/t10-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-thiophen-3-ylacetate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-thiophen-3-ylacetate has a molecular weight of 284.34 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-thiophen-3-ylacetate is sourced from PubChem (CID 7968677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).