2-amino-3-(4-methoxy-2,5-dimethylanilino)-3-oxopropanoic acid

C12H16N2O4 — CID 115179087

IUPAC2-amino-3-(4-methoxy-2,5-dimethylanilino)-3-oxopropanoic acid
SMILESCOc1cc(C)c(NC(=O)C(N)C(=O)O)cc1C
InChIInChI=1S/C12H16N2O4/c1-6-5-9(18-3)7(2)4-8(6)14-11(15)10(13)12(16)17/h4-5,10H,13H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyYRLMHGGFVFETEA-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.66
Rot. Bonds4

About 2-amino-3-(4-methoxy-2,5-dimethylanilino)-3-oxopropanoic acid

2-amino-3-(4-methoxy-2,5-dimethylanilino)-3-oxopropanoic acid (PubChem CID 115179087) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-amino-3-(4-methoxy-2,5-dimethylanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-methoxy-2,5-dimethylanilino)-3-oxopropanoic acid
PubChem CID115179087
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-amino-3-(4-methoxy-2,5-dimethylanilino)-3-oxopropanoic acid
SMILESCOc1cc(C)c(NC(=O)C(N)C(=O)O)cc1C
InChIInChI=1S/C12H16N2O4/c1-6-5-9(18-3)7(2)4-8(6)14-11(15)10(13)12(16)17/h4-5,10H,13H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyYRLMHGGFVFETEA-UHFFFAOYSA-N
XLogP0.66
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(2-methoxy-4,5-dimethylanilino)-3-oxopropanoic acid
CID 115179086
(2R)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)propanamide
CID 54996224
1-(4-methoxy-2,5-dimethylphenyl)-3-methylurea
CID 115168877
3-amino-4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoic acid
CID 64895496
2-amino-3-(2,4-dimethoxy-6-methylanilino)-3-oxopropanoic acid
CID 115179144
(2S)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)butanamide
CID 79024477
2-(4-methoxy-2,5-dimethylanilino)acetic acid
CID 82492559
2-methyl-3-oxo-3-(2,4,5-trimethylanilino)propanoic acid
CID 115164126
(4,5-dimethoxy-2-methylphenyl)urea
CID 82492626
2-[(4,5-dimethoxy-2-methylphenyl)carbamoylamino]acetic acid
CID 82501882
2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid
CID 115179084
N-(5-chloro-4-methoxy-2-methylphenyl)-2-hydroxypropanamide
CID 115140378

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-methoxy-2,5-dimethylanilino)-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-(4-methoxy-2,5-dimethylanilino)-3-oxopropanoic acid (CID 115179087) is 2-amino-3-(4-methoxy-2,5-dimethylanilino)-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-(4-methoxy-2,5-dimethylanilino)-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-(4-methoxy-2,5-dimethylanilino)-3-oxopropanoic acid is COc1cc(C)c(NC(=O)C(N)C(=O)O)cc1C.
What is the InChIKey of 2-amino-3-(4-methoxy-2,5-dimethylanilino)-3-oxopropanoic acid?
The InChIKey is YRLMHGGFVFETEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-6-5-9(18-3)7(2)4-8(6)14-11(15)10(13)12(16)17/h4-5,10H,13H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-amino-3-(4-methoxy-2,5-dimethylanilino)-3-oxopropanoic acid?
2-amino-3-(4-methoxy-2,5-dimethylanilino)-3-oxopropanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-methoxy-2,5-dimethylanilino)-3-oxopropanoic acid is sourced from PubChem (CID 115179087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).