methyl (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3,3-dimethylbutanoate

C12H15Br2NO3S — CID 110191726

IUPACmethyl (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(Br)c(Br)s1)C(C)(C)C
InChIInChI=1S/C12H15Br2NO3S/c1-12(2,3)8(11(17)18-4)15-10(16)7-5-6(13)9(14)19-7/h5,8H,1-4H3,(H,15,16)/t8-/m1/s1
InChIKeyANXVJTWRJSOPRM-MRVPVSSYSA-N
MW413.13 g/mol
LogP3.59
Rot. Bonds3

About methyl (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3,3-dimethylbutanoate

methyl (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3,3-dimethylbutanoate (PubChem CID 110191726) has the molecular formula C12H15Br2NO3S and a molecular weight of 413.13 g/mol. Its IUPAC name is methyl (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3,3-dimethylbutanoate
PubChem CID110191726
Molecular FormulaC12H15Br2NO3S
Molecular Weight413.13 g/mol
Exact Mass410.91
IUPAC Namemethyl (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(Br)c(Br)s1)C(C)(C)C
InChIInChI=1S/C12H15Br2NO3S/c1-12(2,3)8(11(17)18-4)15-10(16)7-5-6(13)9(14)19-7/h5,8H,1-4H3,(H,15,16)/t8-/m1/s1
InChIKeyANXVJTWRJSOPRM-MRVPVSSYSA-N
XLogP3.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.13
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3,3-dimethyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]butanoate
CID 110191723
(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 61136905
4,5-dibromo-N-tert-butylthiophene-2-carboxamide
CID 15790561
4,5-dibromo-N-(1-methoxybutan-2-yl)thiophene-2-carboxamide
CID 78997601
4,5-dibromo-N-(4-methylpentan-2-yl)thiophene-2-carboxamide
CID 80536678
N-(4-amino-4-oxobutan-2-yl)-4,5-dibromothiophene-2-carboxamide
CID 115649755
2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid
CID 43240005
4,5-dibromo-N-(dicyclopropylmethyl)thiophene-2-carboxamide
CID 31030719
4,5-dibromo-N-(6-methylheptan-2-yl)thiophene-2-carboxamide
CID 71627844
4,5-dibromo-N-[(1S)-1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 999661
4,5-dibromo-N-(3,3-dimethylbutyl)thiophene-2-carboxamide
CID 38983446
4,5-dibromo-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)thiophene-2-carboxamide
CID 78975141

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3,3-dimethylbutanoate (CID 110191726) is methyl (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3,3-dimethylbutanoate is COC(=O)[C@@H](NC(=O)c1cc(Br)c(Br)s1)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3,3-dimethylbutanoate?
The InChIKey is ANXVJTWRJSOPRM-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15Br2NO3S/c1-12(2,3)8(11(17)18-4)15-10(16)7-5-6(13)9(14)19-7/h5,8H,1-4H3,(H,15,16)/t8-/m1/s1.
What are the key properties of methyl (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3,3-dimethylbutanoate?
methyl (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3,3-dimethylbutanoate has a molecular weight of 413.13 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 110191726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).