methyl 4-amino-2-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-4-oxobutanoate

C14H18BrNO3 — CID 126577006

IUPACmethyl 4-amino-2-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-4-oxobutanoate
SMILESCOC(=O)C(C)(CC(N)=O)[C@H](C)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO3/c1-9(10-4-6-11(15)7-5-10)14(2,8-12(16)17)13(18)19-3/h4-7,9H,8H2,1-3H3,(H2,16,17)/t9-,14?/m1/s1
InChIKeyMEXCZQSPIWOLAM-UCWRFOARSA-N
MW328.21 g/mol
LogP2.61
Rot. Bonds5

About methyl 4-amino-2-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-4-oxobutanoate

methyl 4-amino-2-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-4-oxobutanoate (PubChem CID 126577006) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is methyl 4-amino-2-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-amino-2-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-4-oxobutanoate
PubChem CID126577006
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Namemethyl 4-amino-2-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-4-oxobutanoate
SMILESCOC(=O)C(C)(CC(N)=O)[C@H](C)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO3/c1-9(10-4-6-11(15)7-5-10)14(2,8-12(16)17)13(18)19-3/h4-7,9H,8H2,1-3H3,(H2,16,17)/t9-,14?/m1/s1
InChIKeyMEXCZQSPIWOLAM-UCWRFOARSA-N
XLogP2.61
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromophenyl)-2-carbamoyl-2-methylbutanoic acid
CID 114899872
dimethyl (2R,3S)-3-(4-bromophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
CID 102075378
[(2S)-2-(4-bromophenyl)propyl] carbamate
CID 175558973
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]propanamide
CID 81359953
methyl 3-(4-bromophenyl)-2,2-dimethyl-3-trimethylsilyloxypropanoate
CID 134930806
methyl 4-[3-(cyanomethyl)-4-methoxy-3-methyl-4-oxobutan-2-yl]benzoate
CID 175053944
methyl 2-[2-(4-bromophenyl)propanoylamino]-2,3-dimethylbutanoate
CID 15457270
3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
CID 81359098
2-[[(2R)-2-(4-bromophenyl)-3-methylbutan-2-yl]amino]acetamide
CID 124624155
3-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
CID 81359028
2-[[(2S)-2-(4-bromophenyl)-3-methylbutan-2-yl]amino]acetamide
CID 124624154
ethane;methyl 3-(4-bromophenyl)-2-methylbutanoate
CID 142474459

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-4-oxobutanoate?
The IUPAC name of methyl 4-amino-2-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-4-oxobutanoate (CID 126577006) is methyl 4-amino-2-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-amino-2-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-4-oxobutanoate?
The canonical SMILES for methyl 4-amino-2-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-4-oxobutanoate is COC(=O)C(C)(CC(N)=O)[C@H](C)c1ccc(Br)cc1.
What is the InChIKey of methyl 4-amino-2-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-4-oxobutanoate?
The InChIKey is MEXCZQSPIWOLAM-UCWRFOARSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9(10-4-6-11(15)7-5-10)14(2,8-12(16)17)13(18)19-3/h4-7,9H,8H2,1-3H3,(H2,16,17)/t9-,14?/m1/s1.
What are the key properties of methyl 4-amino-2-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-4-oxobutanoate?
methyl 4-amino-2-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-4-oxobutanoate has a molecular weight of 328.21 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 126577006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).