2-(methylamino)-3-oxo-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid

C14H20N2O3 — CID 115189433

IUPAC2-(methylamino)-3-oxo-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid
SMILESCNC(C(=O)O)C(=O)NCc1cc(C)c(C)cc1C
InChIInChI=1S/C14H20N2O3/c1-8-5-10(3)11(6-9(8)2)7-16-13(17)12(15-4)14(18)19/h5-6,12,15H,7H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyODRKXDUKUODPIN-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.90
Rot. Bonds5

About 2-(methylamino)-3-oxo-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid

2-(methylamino)-3-oxo-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid (PubChem CID 115189433) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-(methylamino)-3-oxo-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-(methylamino)-3-oxo-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid
PubChem CID115189433
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-(methylamino)-3-oxo-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid
SMILESCNC(C(=O)O)C(=O)NCc1cc(C)c(C)cc1C
InChIInChI=1S/C14H20N2O3/c1-8-5-10(3)11(6-9(8)2)7-16-13(17)12(15-4)14(18)19/h5-6,12,15H,7H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyODRKXDUKUODPIN-UHFFFAOYSA-N
XLogP0.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4,5-trimethylphenyl)methyl]propanamide
CID 110783031
2-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]acetamide
CID 115167183
2,2,2-trifluoro-N-[(2,4,5-trimethylphenyl)methyl]acetamide
CID 115190257
N-[[5-(benzamidomethyl)-2,4-dimethylphenyl]methyl]benzamide
CID 154149793
2-amino-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid
CID 115240689
3-chloro-N-[(2,4,5-trimethylphenyl)methyl]propanamide
CID 115162512
1-tert-butyl-3-[(2,4,5-trimethylphenyl)methyl]urea
CID 110775170
3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 115164254
N-propyl-2-[(2,4,5-trimethylphenyl)methylamino]propanamide
CID 43221811
ethyl 2-oxo-2-[(2,4,5-trimethylphenyl)methylamino]acetate
CID 115141983
2-methyl-2-[(2,4,5-trimethylphenyl)methylamino]propanoic acid
CID 115127969
N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-methylpropanamide
CID 110781864

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-oxo-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid?
The IUPAC name of 2-(methylamino)-3-oxo-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid (CID 115189433) is 2-(methylamino)-3-oxo-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid.
What is the SMILES notation for 2-(methylamino)-3-oxo-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid?
The canonical SMILES for 2-(methylamino)-3-oxo-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid is CNC(C(=O)O)C(=O)NCc1cc(C)c(C)cc1C.
What is the InChIKey of 2-(methylamino)-3-oxo-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid?
The InChIKey is ODRKXDUKUODPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-8-5-10(3)11(6-9(8)2)7-16-13(17)12(15-4)14(18)19/h5-6,12,15H,7H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-(methylamino)-3-oxo-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid?
2-(methylamino)-3-oxo-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid has a molecular weight of 264.32 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-oxo-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid is sourced from PubChem (CID 115189433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).