methyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate

C13H17Br2NO3 — CID 43786720

IUPACmethyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate
SMILESCCOc1c(Br)cc(CN[C@@H](C)C(=O)OC)cc1Br
InChIInChI=1S/C13H17Br2NO3/c1-4-19-12-10(14)5-9(6-11(12)15)7-16-8(2)13(17)18-3/h5-6,8,16H,4,7H2,1-3H3/t8-/m0/s1
InChIKeyWBFYHYREOQEGQH-QMMMGPOBSA-N
MW395.09 g/mol
LogP3.26
Rot. Bonds6

About methyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate

methyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate (PubChem CID 43786720) has the molecular formula C13H17Br2NO3 and a molecular weight of 395.09 g/mol. Its IUPAC name is methyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate
PubChem CID43786720
Molecular FormulaC13H17Br2NO3
Molecular Weight395.09 g/mol
Exact Mass392.96
IUPAC Namemethyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate
SMILESCCOc1c(Br)cc(CN[C@@H](C)C(=O)OC)cc1Br
InChIInChI=1S/C13H17Br2NO3/c1-4-19-12-10(14)5-9(6-11(12)15)7-16-8(2)13(17)18-3/h5-6,8,16H,4,7H2,1-3H3/t8-/m0/s1
InChIKeyWBFYHYREOQEGQH-QMMMGPOBSA-N
XLogP3.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.09
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate
CID 43723685
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43406310
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-N-propan-2-ylpropanamide
CID 115581412
methyl 2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate
CID 60780797
2-[(3,5-dichloro-4-ethoxyphenyl)methylamino]propanoic acid
CID 66527925
ethyl 2-[(3-bromo-4-chlorophenyl)methylamino]propanoate
CID 83230089
methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate
CID 43723662
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448708
methyl 2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-2-methylpropanoate
CID 43787141
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 104854712
methyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate
CID 63051404
3-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-2-methylpropanamide
CID 107742264

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate (CID 43786720) is methyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate is CCOc1c(Br)cc(CN[C@@H](C)C(=O)OC)cc1Br.
What is the InChIKey of methyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate?
The InChIKey is WBFYHYREOQEGQH-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17Br2NO3/c1-4-19-12-10(14)5-9(6-11(12)15)7-16-8(2)13(17)18-3/h5-6,8,16H,4,7H2,1-3H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate?
methyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate has a molecular weight of 395.09 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate is sourced from PubChem (CID 43786720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).