methyl 3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoate

C14H20N2O4S — CID 43409419

IUPACmethyl 3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoate
SMILESCOC(=O)C(NC(=O)C(C)NC(=O)c1cccs1)C(C)C
InChIInChI=1S/C14H20N2O4S/c1-8(2)11(14(19)20-4)16-12(17)9(3)15-13(18)10-6-5-7-21-10/h5-9,11H,1-4H3,(H,15,18)(H,16,17)
InChIKeyHUUFFDJLQQMTGI-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.18
Rot. Bonds6

About methyl 3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoate

methyl 3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoate (PubChem CID 43409419) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoate
PubChem CID43409419
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoate
SMILESCOC(=O)C(NC(=O)C(C)NC(=O)c1cccs1)C(C)C
InChIInChI=1S/C14H20N2O4S/c1-8(2)11(14(19)20-4)16-12(17)9(3)15-13(18)10-6-5-7-21-10/h5-9,11H,1-4H3,(H,15,18)(H,16,17)
InChIKeyHUUFFDJLQQMTGI-UHFFFAOYSA-N
XLogP1.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid
CID 61137613
methyl 2-(thiophene-2-carbonylamino)propanoate
CID 531387
(1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 45354563
N-[(2R)-1-amino-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 130174839
3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 4067887
N-[1-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 47798414
N-(1-anilino-1-oxopropan-2-yl)thiophene-2-carboxamide
CID 42929942
N-[(2R)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 39964677
N-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51298996
N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]thiophene-2-carboxamide
CID 51305133
prop-2-enyl (2S)-2-(thiophene-2-carbonylamino)propanoate
CID 97003904
N-[1-[(1-amino-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 119585489

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoate?
The IUPAC name of methyl 3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoate (CID 43409419) is methyl 3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoate is COC(=O)C(NC(=O)C(C)NC(=O)c1cccs1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoate?
The InChIKey is HUUFFDJLQQMTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-8(2)11(14(19)20-4)16-12(17)9(3)15-13(18)10-6-5-7-21-10/h5-9,11H,1-4H3,(H,15,18)(H,16,17).
What are the key properties of methyl 3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoate?
methyl 3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoate has a molecular weight of 312.39 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoate is sourced from PubChem (CID 43409419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).