methyl 2-[2-(4-bromophenyl)propanoylamino]-2,3-dimethylbutanoate

C16H22BrNO3 — CID 15457270

IUPACmethyl 2-[2-(4-bromophenyl)propanoylamino]-2,3-dimethylbutanoate
SMILESCOC(=O)C(C)(NC(=O)C(C)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C16H22BrNO3/c1-10(2)16(4,15(20)21-5)18-14(19)11(3)12-6-8-13(17)9-7-12/h6-11H,1-5H3,(H,18,19)
InChIKeyHQDZRZQKHDBADD-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.26
Rot. Bonds5

About methyl 2-[2-(4-bromophenyl)propanoylamino]-2,3-dimethylbutanoate

methyl 2-[2-(4-bromophenyl)propanoylamino]-2,3-dimethylbutanoate (PubChem CID 15457270) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is methyl 2-[2-(4-bromophenyl)propanoylamino]-2,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-bromophenyl)propanoylamino]-2,3-dimethylbutanoate
PubChem CID15457270
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Namemethyl 2-[2-(4-bromophenyl)propanoylamino]-2,3-dimethylbutanoate
SMILESCOC(=O)C(C)(NC(=O)C(C)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C16H22BrNO3/c1-10(2)16(4,15(20)21-5)18-14(19)11(3)12-6-8-13(17)9-7-12/h6-11H,1-5H3,(H,18,19)
InChIKeyHQDZRZQKHDBADD-UHFFFAOYSA-N
XLogP3.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-(4-methoxyphenyl)propanoylamino]-2,3-dimethylbutanoate
CID 18413307
2-[2-(4-bromophenyl)propanoylamino]acetic acid
CID 120513559
methyl 4-amino-2-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-4-oxobutanoate
CID 126577006
methyl 2,3-dimethyl-2-(phenoxycarbonylamino)butanoate
CID 174910098
methyl 3-(4-bromophenyl)-2,2-dimethyl-3-trimethylsilyloxypropanoate
CID 134930806
2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-tert-butylpropanamide
CID 81360045
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
ditert-butyl 2-(4-bromophenyl)propanedioate
CID 57352041
tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455
tert-butyl 2-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoate
CID 81358939
2-(4-chlorophenyl)-N-(2-hydroxy-3,4-dimethylpentan-3-yl)propanamide
CID 70276088

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-bromophenyl)propanoylamino]-2,3-dimethylbutanoate?
The IUPAC name of methyl 2-[2-(4-bromophenyl)propanoylamino]-2,3-dimethylbutanoate (CID 15457270) is methyl 2-[2-(4-bromophenyl)propanoylamino]-2,3-dimethylbutanoate.
What is the SMILES notation for methyl 2-[2-(4-bromophenyl)propanoylamino]-2,3-dimethylbutanoate?
The canonical SMILES for methyl 2-[2-(4-bromophenyl)propanoylamino]-2,3-dimethylbutanoate is COC(=O)C(C)(NC(=O)C(C)c1ccc(Br)cc1)C(C)C.
What is the InChIKey of methyl 2-[2-(4-bromophenyl)propanoylamino]-2,3-dimethylbutanoate?
The InChIKey is HQDZRZQKHDBADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-10(2)16(4,15(20)21-5)18-14(19)11(3)12-6-8-13(17)9-7-12/h6-11H,1-5H3,(H,18,19).
What are the key properties of methyl 2-[2-(4-bromophenyl)propanoylamino]-2,3-dimethylbutanoate?
methyl 2-[2-(4-bromophenyl)propanoylamino]-2,3-dimethylbutanoate has a molecular weight of 356.26 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-bromophenyl)propanoylamino]-2,3-dimethylbutanoate is sourced from PubChem (CID 15457270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).