2-[[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]amino]acetic acid

C13H19NO5 — CID 82314353

IUPAC2-[[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]amino]acetic acid
SMILESCOc1ccc(C(O)C(C)NCC(=O)O)cc1OC
InChIInChI=1S/C13H19NO5/c1-8(14-7-12(15)16)13(17)9-4-5-10(18-2)11(6-9)19-3/h4-6,8,13-14,17H,7H2,1-3H3,(H,15,16)
InChIKeyHFFYECZHLJJWTM-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.80
Rot. Bonds7

About 2-[[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]amino]acetic acid

2-[[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]amino]acetic acid (PubChem CID 82314353) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]amino]acetic acid
PubChem CID82314353
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name2-[[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]amino]acetic acid
SMILESCOc1ccc(C(O)C(C)NCC(=O)O)cc1OC
InChIInChI=1S/C13H19NO5/c1-8(14-7-12(15)16)13(17)9-4-5-10(18-2)11(6-9)19-3/h4-6,8,13-14,17H,7H2,1-3H3,(H,15,16)
InChIKeyHFFYECZHLJJWTM-UHFFFAOYSA-N
XLogP0.80
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-(2-fluoroethylamino)propan-1-ol
CID 155431279
4-(3,4-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348516
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
2-(ethylamino)-1-(3-ethyl-4-methoxyphenyl)propan-1-ol
CID 112512326
2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]propanoic acid
CID 82314338
(2R,3S)-2-amino-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoic acid
CID 92975262
2-[[1-hydroxy-1-(4-propoxyphenyl)propan-2-yl]amino]acetic acid
CID 82314103
methyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate
CID 82348525
1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one
CID 110174775
2-[(3,4-dimethoxyphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 12999288
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid
CID 2902334

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]amino]acetic acid (CID 82314353) is 2-[[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]amino]acetic acid is COc1ccc(C(O)C(C)NCC(=O)O)cc1OC.
What is the InChIKey of 2-[[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]amino]acetic acid?
The InChIKey is HFFYECZHLJJWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-8(14-7-12(15)16)13(17)9-4-5-10(18-2)11(6-9)19-3/h4-6,8,13-14,17H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-[[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]amino]acetic acid?
2-[[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]amino]acetic acid has a molecular weight of 269.30 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]amino]acetic acid is sourced from PubChem (CID 82314353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).