(1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate

C13H18N2O4S — CID 45354563

IUPAC(1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCC(OC(=O)C(NC(=O)c1cccs1)C(C)C)C(N)=O
InChIInChI=1S/C13H18N2O4S/c1-7(2)10(13(18)19-8(3)11(14)16)15-12(17)9-5-4-6-20-9/h4-8,10H,1-3H3,(H2,14,16)(H,15,17)
InChIKeyHOGWBFMTNCXWFR-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.92
Rot. Bonds6

About (1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate

(1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate (PubChem CID 45354563) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate
PubChem CID45354563
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCC(OC(=O)C(NC(=O)c1cccs1)C(C)C)C(N)=O
InChIInChI=1S/C13H18N2O4S/c1-7(2)10(13(18)19-8(3)11(14)16)15-12(17)9-5-4-6-20-9/h4-8,10H,1-3H3,(H2,14,16)(H,15,17)
InChIKeyHOGWBFMTNCXWFR-UHFFFAOYSA-N
XLogP0.92
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 156853729
3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 4067887
methyl 3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoate
CID 43409419
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8999260
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8999258
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8999279
N-[(2R)-1-amino-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 130174839
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8558508
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8558494
methyl 2-(thiophene-2-carbonylamino)propanoate
CID 531387
(1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 3956797
N-[(2R)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 39964677

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate (CID 45354563) is (1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate is CC(OC(=O)C(NC(=O)c1cccs1)C(C)C)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The InChIKey is HOGWBFMTNCXWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-7(2)10(13(18)19-8(3)11(14)16)15-12(17)9-5-4-6-20-9/h4-8,10H,1-3H3,(H2,14,16)(H,15,17).
What are the key properties of (1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
(1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate has a molecular weight of 298.36 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate is sourced from PubChem (CID 45354563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).