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

C13H18N2O5 — CID 64895496

IUPAC3-amino-4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoic acid
SMILESCOc1cc(C)c(NC(=O)C(N)CC(=O)O)cc1OC
InChIInChI=1S/C13H18N2O5/c1-7-4-10(19-2)11(20-3)6-9(7)15-13(18)8(14)5-12(16)17/h4,6,8H,5,14H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyVEUCUCPRANRRBJ-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.75
Rot. Bonds6

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

3-amino-4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoic acid (PubChem CID 64895496) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-amino-4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoic acid
PubChem CID64895496
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name3-amino-4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoic acid
SMILESCOc1cc(C)c(NC(=O)C(N)CC(=O)O)cc1OC
InChIInChI=1S/C13H18N2O5/c1-7-4-10(19-2)11(20-3)6-9(7)15-13(18)8(14)5-12(16)17/h4,6,8H,5,14H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyVEUCUCPRANRRBJ-UHFFFAOYSA-N
XLogP0.75
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)butanamide
CID 79024477
(2R)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)propanamide
CID 54996224
3-amino-4-(2-methoxy-4,6-dimethylanilino)-4-oxobutanoic acid
CID 115181240
4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 64896328
3-amino-4-(4,5-dimethoxy-2-methylanilino)butanoic acid
CID 115241480
2-[(4,5-dimethoxy-2-methylphenyl)carbamoylamino]acetic acid
CID 82501882
3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid
CID 104848810
2-amino-3-(4-methoxy-2,5-dimethylanilino)-3-oxopropanoic acid
CID 115179087
(4,5-dimethoxy-2-methylphenyl)urea
CID 82492626
2-[[(2R)-2-aminopentanoyl]amino]-4,5-dimethoxybenzoic acid
CID 103870871
2-amino-3-(2-methoxy-4,5-dimethylanilino)-3-oxopropanoic acid
CID 115179086
2-amino-N-(4,5-dimethoxy-2-methylphenyl)-2-methylbutanamide
CID 79796473

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoic acid (CID 64895496) is 3-amino-4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoic acid is COc1cc(C)c(NC(=O)C(N)CC(=O)O)cc1OC.
What is the InChIKey of 3-amino-4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoic acid?
The InChIKey is VEUCUCPRANRRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-7-4-10(19-2)11(20-3)6-9(7)15-13(18)8(14)5-12(16)17/h4,6,8H,5,14H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-amino-4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoic acid?
3-amino-4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoic acid has a molecular weight of 282.30 g/mol, XLogP of 0.75, 6 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)-4-oxobutanoic acid is sourced from PubChem (CID 64895496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).