2-(3-methoxy-N-methylanilino)butanedioic acid

C12H15NO5 — CID 115144348

IUPAC2-(3-methoxy-N-methylanilino)butanedioic acid
SMILESCOc1cccc(N(C)C(CC(=O)O)C(=O)O)c1
InChIInChI=1S/C12H15NO5/c1-13(10(12(16)17)7-11(14)15)8-4-3-5-9(6-8)18-2/h3-6,10H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCXPMAXHXCHYEAB-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.06
Rot. Bonds6

About 2-(3-methoxy-N-methylanilino)butanedioic acid

2-(3-methoxy-N-methylanilino)butanedioic acid (PubChem CID 115144348) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-(3-methoxy-N-methylanilino)butanedioic acid.

Molecular Properties

Compound Name2-(3-methoxy-N-methylanilino)butanedioic acid
PubChem CID115144348
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-(3-methoxy-N-methylanilino)butanedioic acid
SMILESCOc1cccc(N(C)C(CC(=O)O)C(=O)O)c1
InChIInChI=1S/C12H15NO5/c1-13(10(12(16)17)7-11(14)15)8-4-3-5-9(6-8)18-2/h3-6,10H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCXPMAXHXCHYEAB-UHFFFAOYSA-N
XLogP1.06
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxy-N-methylanilino)butanedioic acid
CID 115144312
3-(3-methoxy-N-methylanilino)-3-oxopropanoic acid
CID 22132899
(2R)-3-hydroxy-2-[[(3-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 80757234
2-(2-hydroxyphenyl)-N-(3-methoxyphenyl)-N-methylacetamide
CID 80740880
2-hydroxy-3-[[(3-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 66165933
3-[[(3-methoxyphenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 55105416
2-hydroxy-N-(3-methoxyphenyl)-N-methylacetamide
CID 70581132
ethyl 2-hydroxy-3-(3-methoxy-N-methylanilino)-3-phenylpropanoate
CID 91311967
2-[N-(carboxymethyl)-3-methoxyanilino]acetic acid;2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
CID 122452807
tert-butyl 2-(3-methoxy-N-methylanilino)propanoate
CID 66337235
propan-2-yl N-(3-methoxyphenyl)-N-methylcarbamate
CID 116655313
2-[[2-[[(3-methoxyphenyl)-methylcarbamoyl]amino]acetyl]amino]acetic acid
CID 62002684

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-N-methylanilino)butanedioic acid?
The IUPAC name of 2-(3-methoxy-N-methylanilino)butanedioic acid (CID 115144348) is 2-(3-methoxy-N-methylanilino)butanedioic acid.
What is the SMILES notation for 2-(3-methoxy-N-methylanilino)butanedioic acid?
The canonical SMILES for 2-(3-methoxy-N-methylanilino)butanedioic acid is COc1cccc(N(C)C(CC(=O)O)C(=O)O)c1.
What is the InChIKey of 2-(3-methoxy-N-methylanilino)butanedioic acid?
The InChIKey is CXPMAXHXCHYEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-13(10(12(16)17)7-11(14)15)8-4-3-5-9(6-8)18-2/h3-6,10H,7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(3-methoxy-N-methylanilino)butanedioic acid?
2-(3-methoxy-N-methylanilino)butanedioic acid has a molecular weight of 253.25 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-N-methylanilino)butanedioic acid is sourced from PubChem (CID 115144348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).