methyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate

C11H13BrN2O4S — CID 47337781

IUPACmethyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CNC(=O)c1ccc(Br)s1
InChIInChI=1S/C11H13BrN2O4S/c1-6(11(17)18-2)14-9(15)5-13-10(16)7-3-4-8(12)19-7/h3-4,6H,5H2,1-2H3,(H,13,16)(H,14,15)/t6-/m0/s1
InChIKeyWKNAHMJWFXUYRR-LURJTMIESA-N
MW349.21 g/mol
LogP0.92
Rot. Bonds5

About methyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate

methyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate (PubChem CID 47337781) has the molecular formula C11H13BrN2O4S and a molecular weight of 349.21 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate
PubChem CID47337781
Molecular FormulaC11H13BrN2O4S
Molecular Weight349.21 g/mol
Exact Mass347.98
IUPAC Namemethyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CNC(=O)c1ccc(Br)s1
InChIInChI=1S/C11H13BrN2O4S/c1-6(11(17)18-2)14-9(15)5-13-10(16)7-3-4-8(12)19-7/h3-4,6H,5H2,1-2H3,(H,13,16)(H,14,15)/t6-/m0/s1
InChIKeyWKNAHMJWFXUYRR-LURJTMIESA-N
XLogP0.92
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate with MolForge

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Related Compounds

5-bromo-N-[2-(ethoxyamino)-2-oxoethyl]thiophene-2-carboxamide
CID 47266709
5-bromo-N-[2-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 55821937
N-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]-5-bromothiophene-2-carboxamide
CID 49084011
5-bromo-N-(3-oxobutan-2-yl)thiophene-2-carboxamide
CID 64997082
ethyl 3-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate
CID 49493293
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-5-bromothiophene-2-carboxamide
CID 62666717
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide;hydrochloride
CID 119384927
5-bromo-N-[1-oxo-1-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]propan-2-yl]thiophene-2-carboxamide
CID 55833804
5-bromo-N-(3-bromo-2-methylpropyl)thiophene-2-carboxamide
CID 114313311
N-(3-aminobutyl)-5-bromothiophene-2-carboxamide;hydrochloride
CID 119498604
5-bromo-N-[2-(2,2-diphenylethylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 55834440
5-bromo-N-(2-methylpropoxy)thiophene-2-carboxamide
CID 115409767

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate (CID 47337781) is methyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)CNC(=O)c1ccc(Br)s1.
What is the InChIKey of methyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate?
The InChIKey is WKNAHMJWFXUYRR-LURJTMIESA-N. The full InChI is InChI=1S/C11H13BrN2O4S/c1-6(11(17)18-2)14-9(15)5-13-10(16)7-3-4-8(12)19-7/h3-4,6H,5H2,1-2H3,(H,13,16)(H,14,15)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate?
methyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate has a molecular weight of 349.21 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate is sourced from PubChem (CID 47337781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).