methyl 4-[[[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]amino]methyl]oxane-4-carboxylate

C16H21BrN2O5S — CID 97349120

IUPACmethyl 4-[[[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]amino]methyl]oxane-4-carboxylate
SMILESCOC(=O)C1(CNC(=O)[C@H](C)NC(=O)c2ccc(Br)s2)CCOCC1
InChIInChI=1S/C16H21BrN2O5S/c1-10(19-14(21)11-3-4-12(17)25-11)13(20)18-9-16(15(22)23-2)5-7-24-8-6-16/h3-4,10H,5-9H2,1-2H3,(H,18,20)(H,19,21)/t10-/m0/s1
InChIKeyCAYWUYZHSJUOQY-JTQLQIEISA-N
MW433.32 g/mol
LogP1.71
Rot. Bonds6

About methyl 4-[[[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]amino]methyl]oxane-4-carboxylate

methyl 4-[[[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]amino]methyl]oxane-4-carboxylate (PubChem CID 97349120) has the molecular formula C16H21BrN2O5S and a molecular weight of 433.32 g/mol. Its IUPAC name is methyl 4-[[[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]amino]methyl]oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]amino]methyl]oxane-4-carboxylate
PubChem CID97349120
Molecular FormulaC16H21BrN2O5S
Molecular Weight433.32 g/mol
Exact Mass432.04
IUPAC Namemethyl 4-[[[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]amino]methyl]oxane-4-carboxylate
SMILESCOC(=O)C1(CNC(=O)[C@H](C)NC(=O)c2ccc(Br)s2)CCOCC1
InChIInChI=1S/C16H21BrN2O5S/c1-10(19-14(21)11-3-4-12(17)25-11)13(20)18-9-16(15(22)23-2)5-7-24-8-6-16/h3-4,10H,5-9H2,1-2H3,(H,18,20)(H,19,21)/t10-/m0/s1
InChIKeyCAYWUYZHSJUOQY-JTQLQIEISA-N
XLogP1.71
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]amino]methyl]oxane-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]methyl]oxane-4-carboxylate
CID 75452993
5-bromo-N-[(2R)-1-[[1-(dimethylamino)cycloheptyl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51963936
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide;hydrochloride
CID 119384927
5-bromo-N-[1-[2-(methylamino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide;hydrochloride
CID 120827801
5-bromo-N-[1-[3-(2-methylpropoxy)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55865383
5-bromo-N-[(2R)-1-[2-(4-methoxypiperidin-1-yl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 96530308
5-bromo-N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55833295
5-bromo-N-(3-oxobutan-2-yl)thiophene-2-carboxamide
CID 64997082
(2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid
CID 119193926
5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 94193223
5-bromo-N-[1-[(1-cyclopropyl-3-hydroxypropyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 71847164
5-bromo-N-[1-oxo-1-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]propan-2-yl]thiophene-2-carboxamide
CID 55833804

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]amino]methyl]oxane-4-carboxylate?
The IUPAC name of methyl 4-[[[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]amino]methyl]oxane-4-carboxylate (CID 97349120) is methyl 4-[[[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]amino]methyl]oxane-4-carboxylate.
What is the SMILES notation for methyl 4-[[[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]amino]methyl]oxane-4-carboxylate?
The canonical SMILES for methyl 4-[[[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]amino]methyl]oxane-4-carboxylate is COC(=O)C1(CNC(=O)[C@H](C)NC(=O)c2ccc(Br)s2)CCOCC1.
What is the InChIKey of methyl 4-[[[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]amino]methyl]oxane-4-carboxylate?
The InChIKey is CAYWUYZHSJUOQY-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21BrN2O5S/c1-10(19-14(21)11-3-4-12(17)25-11)13(20)18-9-16(15(22)23-2)5-7-24-8-6-16/h3-4,10H,5-9H2,1-2H3,(H,18,20)(H,19,21)/t10-/m0/s1.
What are the key properties of methyl 4-[[[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]amino]methyl]oxane-4-carboxylate?
methyl 4-[[[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]amino]methyl]oxane-4-carboxylate has a molecular weight of 433.32 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]amino]methyl]oxane-4-carboxylate is sourced from PubChem (CID 97349120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).