2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid

C13H19NO5 — CID 82364254

IUPAC2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid
SMILESCOc1ccc(CNC(C(=O)O)C(C)O)cc1OC
InChIInChI=1S/C13H19NO5/c1-8(15)12(13(16)17)14-7-9-4-5-10(18-2)11(6-9)19-3/h4-6,8,12,14-15H,7H2,1-3H3,(H,16,17)
InChIKeyLJDSIRSVAAMMSG-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.63
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid

2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid (PubChem CID 82364254) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid
PubChem CID82364254
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid
SMILESCOc1ccc(CNC(C(=O)O)C(C)O)cc1OC
InChIInChI=1S/C13H19NO5/c1-8(15)12(13(16)17)14-7-9-4-5-10(18-2)11(6-9)19-3/h4-6,8,12,14-15H,7H2,1-3H3,(H,16,17)
InChIKeyLJDSIRSVAAMMSG-UHFFFAOYSA-N
XLogP0.63
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 ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
CID 64668160
(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 99123787
(3R)-3-[(3,4-dimethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 69227121
(2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid
CID 87287970
(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid
CID 120510529
(2R)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]propanoic acid
CID 95003448
2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid
CID 57411910
2-[(3,4-dimethoxyphenyl)methylamino]-N-methylpropanamide
CID 43400841
(2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid
CID 120510449
2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331555
1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid
CID 45074838
2-[(4-fluorophenyl)methylamino]-3-hydroxybutanoic acid
CID 82364357

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid (CID 82364254) is 2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid is COc1ccc(CNC(C(=O)O)C(C)O)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid?
The InChIKey is LJDSIRSVAAMMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-8(15)12(13(16)17)14-7-9-4-5-10(18-2)11(6-9)19-3/h4-6,8,12,14-15H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid?
2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 82364254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).