2-acetamido-3-(4-methoxy-2-methylanilino)propanoic acid

C13H18N2O4 — CID 64582681

IUPAC2-acetamido-3-(4-methoxy-2-methylanilino)propanoic acid
SMILESCOc1ccc(NCC(NC(C)=O)C(=O)O)c(C)c1
InChIInChI=1S/C13H18N2O4/c1-8-6-10(19-3)4-5-11(8)14-7-12(13(17)18)15-9(2)16/h4-6,12,14H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyWMOFEOPWCBHLSF-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.00
Rot. Bonds6

About 2-acetamido-3-(4-methoxy-2-methylanilino)propanoic acid

2-acetamido-3-(4-methoxy-2-methylanilino)propanoic acid (PubChem CID 64582681) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-acetamido-3-(4-methoxy-2-methylanilino)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-methoxy-2-methylanilino)propanoic acid
PubChem CID64582681
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-acetamido-3-(4-methoxy-2-methylanilino)propanoic acid
SMILESCOc1ccc(NCC(NC(C)=O)C(=O)O)c(C)c1
InChIInChI=1S/C13H18N2O4/c1-8-6-10(19-3)4-5-11(8)14-7-12(13(17)18)15-9(2)16/h4-6,12,14H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyWMOFEOPWCBHLSF-UHFFFAOYSA-N
XLogP1.00
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-acetamido-3-(4-methoxy-2-methylanilino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate
CID 103232313
2-acetamido-3-(5-cyano-2-methylanilino)propanoic acid
CID 64582875
N-ethyl-2-(4-methoxy-2-methylanilino)acetamide
CID 62871703
4-methoxy-N-(3-methoxy-2-methylpropyl)-2-methylaniline
CID 116501292
(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 57012608
2-acetamido-3-(3-fluoro-2-methylanilino)propanoic acid
CID 64583072
2-acetamido-3-(4-bromo-3-methoxyanilino)propanoic acid
CID 82867449
N-(4-methoxy-2-methylphenyl)-3-oxobutanamide
CID 20565334
4-(4-methoxy-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498313
(2R)-2-acetamido-3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 107775659
2-acetamido-3-(5-bromo-2-fluoroanilino)propanoic acid
CID 64582664
(2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 62871543

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-methoxy-2-methylanilino)propanoic acid?
The IUPAC name of 2-acetamido-3-(4-methoxy-2-methylanilino)propanoic acid (CID 64582681) is 2-acetamido-3-(4-methoxy-2-methylanilino)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-methoxy-2-methylanilino)propanoic acid?
The canonical SMILES for 2-acetamido-3-(4-methoxy-2-methylanilino)propanoic acid is COc1ccc(NCC(NC(C)=O)C(=O)O)c(C)c1.
What is the InChIKey of 2-acetamido-3-(4-methoxy-2-methylanilino)propanoic acid?
The InChIKey is WMOFEOPWCBHLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8-6-10(19-3)4-5-11(8)14-7-12(13(17)18)15-9(2)16/h4-6,12,14H,7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-acetamido-3-(4-methoxy-2-methylanilino)propanoic acid?
2-acetamido-3-(4-methoxy-2-methylanilino)propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-methoxy-2-methylanilino)propanoic acid is sourced from PubChem (CID 64582681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).