3-amino-4-(4,5-dimethoxy-2-methylanilino)butanoic acid

C13H20N2O4 — CID 115241480

IUPAC3-amino-4-(4,5-dimethoxy-2-methylanilino)butanoic acid
SMILESCOc1cc(C)c(NCC(N)CC(=O)O)cc1OC
InChIInChI=1S/C13H20N2O4/c1-8-4-11(18-2)12(19-3)6-10(8)15-7-9(14)5-13(16)17/h4,6,9,15H,5,7,14H2,1-3H3,(H,16,17)
InChIKeyHSDGQZBMVYORBL-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.23
Rot. Bonds7

About 3-amino-4-(4,5-dimethoxy-2-methylanilino)butanoic acid

3-amino-4-(4,5-dimethoxy-2-methylanilino)butanoic acid (PubChem CID 115241480) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-amino-4-(4,5-dimethoxy-2-methylanilino)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(4,5-dimethoxy-2-methylanilino)butanoic acid
PubChem CID115241480
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3-amino-4-(4,5-dimethoxy-2-methylanilino)butanoic acid
SMILESCOc1cc(C)c(NCC(N)CC(=O)O)cc1OC
InChIInChI=1S/C13H20N2O4/c1-8-4-11(18-2)12(19-3)6-10(8)15-7-9(14)5-13(16)17/h4,6,9,15H,5,7,14H2,1-3H3,(H,16,17)
InChIKeyHSDGQZBMVYORBL-UHFFFAOYSA-N
XLogP1.23
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(4-methoxy-2,3,5-trimethylanilino)butanoic acid
CID 115241472
3-amino-4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoic acid
CID 64895496
4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid
CID 115219700
3-N-(4-methoxy-2,5-dimethylphenyl)propane-1,2,3-triamine
CID 115119373
3-amino-4-(2,3,5,6-tetramethylanilino)butanoic acid
CID 115241453
1-(4,5-dimethoxy-2-methylanilino)propan-2-one
CID 115234469
N-(2-ethylbutyl)-4,5-dimethoxy-2-methylaniline
CID 43716743
2-(4-methoxy-2,5-dimethylanilino)acetic acid
CID 82492559
1-N-(4-methoxy-2,5-dimethylphenyl)propane-1,2-diamine
CID 115196260
3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid
CID 115241716
3-amino-4-[2-(4-methoxy-3-methylphenyl)ethylamino]butanoic acid
CID 115241806
(2R)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)propanamide
CID 54996224

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4,5-dimethoxy-2-methylanilino)butanoic acid?
The IUPAC name of 3-amino-4-(4,5-dimethoxy-2-methylanilino)butanoic acid (CID 115241480) is 3-amino-4-(4,5-dimethoxy-2-methylanilino)butanoic acid.
What is the SMILES notation for 3-amino-4-(4,5-dimethoxy-2-methylanilino)butanoic acid?
The canonical SMILES for 3-amino-4-(4,5-dimethoxy-2-methylanilino)butanoic acid is COc1cc(C)c(NCC(N)CC(=O)O)cc1OC.
What is the InChIKey of 3-amino-4-(4,5-dimethoxy-2-methylanilino)butanoic acid?
The InChIKey is HSDGQZBMVYORBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-8-4-11(18-2)12(19-3)6-10(8)15-7-9(14)5-13(16)17/h4,6,9,15H,5,7,14H2,1-3H3,(H,16,17).
What are the key properties of 3-amino-4-(4,5-dimethoxy-2-methylanilino)butanoic acid?
3-amino-4-(4,5-dimethoxy-2-methylanilino)butanoic acid has a molecular weight of 268.31 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4,5-dimethoxy-2-methylanilino)butanoic acid is sourced from PubChem (CID 115241480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).