methyl (2R)-2-[(2-bromo-5-methylthiophene-3-carbonyl)amino]-2-methylbutanoate

C12H16BrNO3S — CID 97226260

IUPACmethyl (2R)-2-[(2-bromo-5-methylthiophene-3-carbonyl)amino]-2-methylbutanoate
SMILESCC[C@@](C)(NC(=O)c1cc(C)sc1Br)C(=O)OC
InChIInChI=1S/C12H16BrNO3S/c1-5-12(3,11(16)17-4)14-10(15)8-6-7(2)18-9(8)13/h6H,5H2,1-4H3,(H,14,15)/t12-/m1/s1
InChIKeyKRMVEMUTBPNPLP-GFCCVEGCSA-N
MW334.24 g/mol
LogP2.89
Rot. Bonds4

About methyl (2R)-2-[(2-bromo-5-methylthiophene-3-carbonyl)amino]-2-methylbutanoate

methyl (2R)-2-[(2-bromo-5-methylthiophene-3-carbonyl)amino]-2-methylbutanoate (PubChem CID 97226260) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is methyl (2R)-2-[(2-bromo-5-methylthiophene-3-carbonyl)amino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-bromo-5-methylthiophene-3-carbonyl)amino]-2-methylbutanoate
PubChem CID97226260
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Namemethyl (2R)-2-[(2-bromo-5-methylthiophene-3-carbonyl)amino]-2-methylbutanoate
SMILESCC[C@@](C)(NC(=O)c1cc(C)sc1Br)C(=O)OC
InChIInChI=1S/C12H16BrNO3S/c1-5-12(3,11(16)17-4)14-10(15)8-6-7(2)18-9(8)13/h6H,5H2,1-4H3,(H,14,15)/t12-/m1/s1
InChIKeyKRMVEMUTBPNPLP-GFCCVEGCSA-N
XLogP2.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-[(2-bromobenzoyl)amino]-2-methylbutanoate
CID 94797947
methyl (2R)-2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylbutanoate
CID 94800835
methyl (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbutanoate
CID 94810009
N-(2-aminoethyl)-2-bromo-5-methylthiophene-3-carboxamide
CID 119384710
methyl (2R)-2-[[2-(2-methoxyethoxy)benzoyl]amino]-2-methylbutanoate
CID 94811894
2-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 120518486
methyl 2-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylpentanoate
CID 112822198
methyl 2-methyl-2-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]butanoate
CID 47089692
methyl 2-methyl-2-[(4-methylthiophene-3-carbonyl)amino]pentanoate
CID 79769737
methyl 2-[(3,5-dibromobenzoyl)amino]-2-methylpentanoate
CID 107973836
methyl 2-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpentanoate
CID 43423763
(2R)-2-[(2-bromo-5-methylthiophene-3-carbonyl)amino]propanoic acid
CID 119370174

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-bromo-5-methylthiophene-3-carbonyl)amino]-2-methylbutanoate?
The IUPAC name of methyl (2R)-2-[(2-bromo-5-methylthiophene-3-carbonyl)amino]-2-methylbutanoate (CID 97226260) is methyl (2R)-2-[(2-bromo-5-methylthiophene-3-carbonyl)amino]-2-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[(2-bromo-5-methylthiophene-3-carbonyl)amino]-2-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[(2-bromo-5-methylthiophene-3-carbonyl)amino]-2-methylbutanoate is CC[C@@](C)(NC(=O)c1cc(C)sc1Br)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[(2-bromo-5-methylthiophene-3-carbonyl)amino]-2-methylbutanoate?
The InChIKey is KRMVEMUTBPNPLP-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-5-12(3,11(16)17-4)14-10(15)8-6-7(2)18-9(8)13/h6H,5H2,1-4H3,(H,14,15)/t12-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-bromo-5-methylthiophene-3-carbonyl)amino]-2-methylbutanoate?
methyl (2R)-2-[(2-bromo-5-methylthiophene-3-carbonyl)amino]-2-methylbutanoate has a molecular weight of 334.24 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-bromo-5-methylthiophene-3-carbonyl)amino]-2-methylbutanoate is sourced from PubChem (CID 97226260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).