ethyl (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutanoate

C16H24BrNO4 — CID 134973675

IUPACethyl (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](NCc1cc(OC)c(OC)cc1Br)C(C)C
InChIInChI=1S/C16H24BrNO4/c1-6-22-16(19)15(10(2)3)18-9-11-7-13(20-4)14(21-5)8-12(11)17/h7-8,10,15,18H,6,9H2,1-5H3/t15-/m0/s1
InChIKeyAWFDXQLYFCDKSK-HNNXBMFYSA-N
MW374.28 g/mol
LogP3.14
Rot. Bonds8

About ethyl (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutanoate

ethyl (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutanoate (PubChem CID 134973675) has the molecular formula C16H24BrNO4 and a molecular weight of 374.28 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutanoate
PubChem CID134973675
Molecular FormulaC16H24BrNO4
Molecular Weight374.28 g/mol
Exact Mass373.09
IUPAC Nameethyl (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](NCc1cc(OC)c(OC)cc1Br)C(C)C
InChIInChI=1S/C16H24BrNO4/c1-6-22-16(19)15(10(2)3)18-9-11-7-13(20-4)14(21-5)8-12(11)17/h7-8,10,15,18H,6,9H2,1-5H3/t15-/m0/s1
InChIKeyAWFDXQLYFCDKSK-HNNXBMFYSA-N
XLogP3.14
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid
CID 94212923
2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid
CID 66534018
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 79254885
2-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]pentanamide
CID 119316740
(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
CID 51675513
methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690959
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-methylpentan-2-amine
CID 43775679
2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66535246
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66532345
ethyl 2-[(2-fluorophenyl)methylamino]-3-methylbutanoate
CID 86789377
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-4-methylpentan-1-ol
CID 61247141
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 43224154

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutanoate (CID 134973675) is ethyl (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutanoate is CCOC(=O)[C@@H](NCc1cc(OC)c(OC)cc1Br)C(C)C.
What is the InChIKey of ethyl (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutanoate?
The InChIKey is AWFDXQLYFCDKSK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24BrNO4/c1-6-22-16(19)15(10(2)3)18-9-11-7-13(20-4)14(21-5)8-12(11)17/h7-8,10,15,18H,6,9H2,1-5H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutanoate?
ethyl (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutanoate has a molecular weight of 374.28 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 134973675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).