2-[(2-methoxyphenyl)methyl-methylamino]butanedioic acid

C13H17NO5 — CID 115144426

IUPAC2-[(2-methoxyphenyl)methyl-methylamino]butanedioic acid
SMILESCOc1ccccc1CN(C)C(CC(=O)O)C(=O)O
InChIInChI=1S/C13H17NO5/c1-14(10(13(17)18)7-12(15)16)8-9-5-3-4-6-11(9)19-2/h3-6,10H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyGVLVAERUCIGVTG-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.05
Rot. Bonds7

About 2-[(2-methoxyphenyl)methyl-methylamino]butanedioic acid

2-[(2-methoxyphenyl)methyl-methylamino]butanedioic acid (PubChem CID 115144426) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl-methylamino]butanedioic acid.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl-methylamino]butanedioic acid
PubChem CID115144426
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2-[(2-methoxyphenyl)methyl-methylamino]butanedioic acid
SMILESCOc1ccccc1CN(C)C(CC(=O)O)C(=O)O
InChIInChI=1S/C13H17NO5/c1-14(10(13(17)18)7-12(15)16)8-9-5-3-4-6-11(9)19-2/h3-6,10H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyGVLVAERUCIGVTG-UHFFFAOYSA-N
XLogP1.05
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-methoxyphenyl)methyl-methylamino]-4-methylpentanoic acid
CID 70067664
methyl 2-[(2-methoxyphenyl)methyl-methylamino]hexanoate
CID 115666744
2-[(2-methoxyphenyl)methyl-methylamino]-N,N-dimethylpropanamide
CID 78815655
1-[(2-methoxyphenyl)methyl-methylamino]ethanol
CID 67668408
3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62232246
2-[benzoyl(methyl)amino]-3-(2-methoxyphenyl)propanoic acid
CID 102571645
2-[[(2-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61417870
2-[[(2-methoxyphenyl)methyl-methylcarbamoyl]amino]butanoic acid
CID 61417871
3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60833930
3-[(2-methoxyphenyl)methyl-methylamino]-2-methylbutanehydrazide
CID 79408377
2-[acetyl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 82044282
3-[(2-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 69226800

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl-methylamino]butanedioic acid?
The IUPAC name of 2-[(2-methoxyphenyl)methyl-methylamino]butanedioic acid (CID 115144426) is 2-[(2-methoxyphenyl)methyl-methylamino]butanedioic acid.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl-methylamino]butanedioic acid?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl-methylamino]butanedioic acid is COc1ccccc1CN(C)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl-methylamino]butanedioic acid?
The InChIKey is GVLVAERUCIGVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-14(10(13(17)18)7-12(15)16)8-9-5-3-4-6-11(9)19-2/h3-6,10H,7-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-methoxyphenyl)methyl-methylamino]butanedioic acid?
2-[(2-methoxyphenyl)methyl-methylamino]butanedioic acid has a molecular weight of 267.28 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl-methylamino]butanedioic acid is sourced from PubChem (CID 115144426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).