(2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid

C12H16BrNO4 — CID 94212923

IUPAC(2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid
SMILESCOc1cc(Br)c(CN[C@@H](C)C(=O)O)cc1OC
InChIInChI=1S/C12H16BrNO4/c1-7(12(15)16)14-6-8-4-10(17-2)11(18-3)5-9(8)13/h4-5,7,14H,6H2,1-3H3,(H,15,16)/t7-/m0/s1
InChIKeyHGCRRGNUAPYATB-ZETCQYMHSA-N
MW318.17 g/mol
LogP2.03
Rot. Bonds6

About (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid

(2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid (PubChem CID 94212923) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid
PubChem CID94212923
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name(2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid
SMILESCOc1cc(Br)c(CN[C@@H](C)C(=O)O)cc1OC
InChIInChI=1S/C12H16BrNO4/c1-7(12(15)16)14-6-8-4-10(17-2)11(18-3)5-9(8)13/h4-5,7,14H,6H2,1-3H3,(H,15,16)/t7-/m0/s1
InChIKeyHGCRRGNUAPYATB-ZETCQYMHSA-N
XLogP2.03
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid
CID 66534018
(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid
CID 83194866
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 79254885
2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 66533872
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-4-methylpentan-1-ol
CID 61247141
ethyl (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutanoate
CID 134973675
(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
CID 51675513
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-methylpentan-2-amine
CID 43775679
(1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine
CID 78950351
(2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 51690896
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 43224154
(2R)-2-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 51690857

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid (CID 94212923) is (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid is COc1cc(Br)c(CN[C@@H](C)C(=O)O)cc1OC.
What is the InChIKey of (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid?
The InChIKey is HGCRRGNUAPYATB-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-7(12(15)16)14-6-8-4-10(17-2)11(18-3)5-9(8)13/h4-5,7,14H,6H2,1-3H3,(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid?
(2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid has a molecular weight of 318.17 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 94212923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).