3-amino-3-(3-bromo-4,5-dimethoxyphenyl)propanoate

C11H13BrNO4- — CID 22608489

IUPAC3-amino-3-(3-bromo-4,5-dimethoxyphenyl)propanoate
SMILESCOc1cc(C(N)CC(=O)[O-])cc(Br)c1OC
InChIInChI=1S/C11H14BrNO4/c1-16-9-4-6(8(13)5-10(14)15)3-7(12)11(9)17-2/h3-4,8H,5,13H2,1-2H3,(H,14,15)/p-1
InChIKeyLZHQTBLMAGTXJW-UHFFFAOYSA-M
MW303.13 g/mol
LogP0.61
Rot. Bonds5

About 3-amino-3-(3-bromo-4,5-dimethoxyphenyl)propanoate

3-amino-3-(3-bromo-4,5-dimethoxyphenyl)propanoate (PubChem CID 22608489) has the molecular formula C11H13BrNO4- and a molecular weight of 303.13 g/mol. Its IUPAC name is 3-amino-3-(3-bromo-4,5-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name3-amino-3-(3-bromo-4,5-dimethoxyphenyl)propanoate
PubChem CID22608489
Molecular FormulaC11H13BrNO4-
Molecular Weight303.13 g/mol
Exact Mass302.00
IUPAC Name3-amino-3-(3-bromo-4,5-dimethoxyphenyl)propanoate
SMILESCOc1cc(C(N)CC(=O)[O-])cc(Br)c1OC
InChIInChI=1S/C11H14BrNO4/c1-16-9-4-6(8(13)5-10(14)15)3-7(12)11(9)17-2/h3-4,8H,5,13H2,1-2H3,(H,14,15)/p-1
InChIKeyLZHQTBLMAGTXJW-UHFFFAOYSA-M
XLogP0.61
TPSA84.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromo-4,5-dimethoxyphenyl)ethane-1,2-diamine
CID 170894695
4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one
CID 116940614
(2R)-2-(3-bromo-4,5-dimethoxyphenyl)-2-hydroxyacetic acid
CID 66728449
(2R)-2-amino-2-(3,5-dibromo-4-methoxyphenyl)ethanol
CID 66516252
3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid
CID 170872581
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 171206582
(2R)-2-amino-2-(3-bromo-4-ethoxy-5-methoxyphenyl)acetic acid
CID 7139595
3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
CID 162344286
methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate
CID 93454839
3-amino-3-(4-bromo-3-methoxy-5-methylphenyl)propanoic acid
CID 84814222
4-[(1S)-1-amino-3-hydroxypropyl]-2-bromo-6-methoxyphenol
CID 171226166
3-(3-bromo-4,5-dimethoxyphenyl)butanal
CID 117462993

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-bromo-4,5-dimethoxyphenyl)propanoate?
The IUPAC name of 3-amino-3-(3-bromo-4,5-dimethoxyphenyl)propanoate (CID 22608489) is 3-amino-3-(3-bromo-4,5-dimethoxyphenyl)propanoate.
What is the SMILES notation for 3-amino-3-(3-bromo-4,5-dimethoxyphenyl)propanoate?
The canonical SMILES for 3-amino-3-(3-bromo-4,5-dimethoxyphenyl)propanoate is COc1cc(C(N)CC(=O)[O-])cc(Br)c1OC.
What is the InChIKey of 3-amino-3-(3-bromo-4,5-dimethoxyphenyl)propanoate?
The InChIKey is LZHQTBLMAGTXJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14BrNO4/c1-16-9-4-6(8(13)5-10(14)15)3-7(12)11(9)17-2/h3-4,8H,5,13H2,1-2H3,(H,14,15)/p-1.
What are the key properties of 3-amino-3-(3-bromo-4,5-dimethoxyphenyl)propanoate?
3-amino-3-(3-bromo-4,5-dimethoxyphenyl)propanoate has a molecular weight of 303.13 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-bromo-4,5-dimethoxyphenyl)propanoate is sourced from PubChem (CID 22608489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).