methyl (2S)-3,3-dimethyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]butanoate

C12H14Br3NO3S — CID 110191723

IUPACmethyl (2S)-3,3-dimethyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1sc(Br)c(Br)c1Br)C(C)(C)C
InChIInChI=1S/C12H14Br3NO3S/c1-12(2,3)8(11(18)19-4)16-10(17)7-5(13)6(14)9(15)20-7/h8H,1-4H3,(H,16,17)/t8-/m1/s1
InChIKeyKWDVDOZXWMZUOF-MRVPVSSYSA-N
MW492.03 g/mol
LogP4.35
Rot. Bonds3

About methyl (2S)-3,3-dimethyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]butanoate

methyl (2S)-3,3-dimethyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]butanoate (PubChem CID 110191723) has the molecular formula C12H14Br3NO3S and a molecular weight of 492.03 g/mol. Its IUPAC name is methyl (2S)-3,3-dimethyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3-dimethyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]butanoate
PubChem CID110191723
Molecular FormulaC12H14Br3NO3S
Molecular Weight492.03 g/mol
Exact Mass488.82
IUPAC Namemethyl (2S)-3,3-dimethyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1sc(Br)c(Br)c1Br)C(C)(C)C
InChIInChI=1S/C12H14Br3NO3S/c1-12(2,3)8(11(18)19-4)16-10(17)7-5(13)6(14)9(15)20-7/h8H,1-4H3,(H,16,17)/t8-/m1/s1
InChIKeyKWDVDOZXWMZUOF-MRVPVSSYSA-N
XLogP4.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.03
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3-dimethyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]butanoate?
The IUPAC name of methyl (2S)-3,3-dimethyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]butanoate (CID 110191723) is methyl (2S)-3,3-dimethyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-3,3-dimethyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]butanoate?
The canonical SMILES for methyl (2S)-3,3-dimethyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]butanoate is COC(=O)[C@@H](NC(=O)c1sc(Br)c(Br)c1Br)C(C)(C)C.
What is the InChIKey of methyl (2S)-3,3-dimethyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]butanoate?
The InChIKey is KWDVDOZXWMZUOF-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14Br3NO3S/c1-12(2,3)8(11(18)19-4)16-10(17)7-5(13)6(14)9(15)20-7/h8H,1-4H3,(H,16,17)/t8-/m1/s1.
What are the key properties of methyl (2S)-3,3-dimethyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]butanoate?
methyl (2S)-3,3-dimethyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]butanoate has a molecular weight of 492.03 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3-dimethyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]butanoate is sourced from PubChem (CID 110191723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).