2-methyl-3-oxo-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanoic acid

C15H21NO3 — CID 115164361

IUPAC2-methyl-3-oxo-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanoic acid
SMILESCc1ccc(CCNC(=O)C(C)C(=O)O)c(C)c1C
InChIInChI=1S/C15H21NO3/c1-9-5-6-13(11(3)10(9)2)7-8-16-14(17)12(4)15(18)19/h5-6,12H,7-8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeySAPUTHQCKLXJGA-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.99
Rot. Bonds5

About 2-methyl-3-oxo-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanoic acid

2-methyl-3-oxo-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanoic acid (PubChem CID 115164361) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanoic acid
PubChem CID115164361
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-methyl-3-oxo-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanoic acid
SMILESCc1ccc(CCNC(=O)C(C)C(=O)O)c(C)c1C
InChIInChI=1S/C15H21NO3/c1-9-5-6-13(11(3)10(9)2)7-8-16-14(17)12(4)15(18)19/h5-6,12H,7-8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeySAPUTHQCKLXJGA-UHFFFAOYSA-N
XLogP1.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,5-dimethylphenyl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 115164330
2-(propan-2-ylamino)-N-[2-(2,3,4-trimethylphenyl)ethyl]acetamide
CID 115158323
2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 115164366
2-methyl-3-oxo-3-[2-(2,4,6-trimethylphenyl)ethylamino]propanoic acid
CID 115164343
2-amino-N-[(2,3,4-trimethylphenyl)methyl]propanamide
CID 115152411
3-chloro-N-[2-(2,3,4-trimethylphenyl)ethyl]propanamide
CID 115162661
3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 115164254
4-hydroxy-N-[2-(2,3,4-trimethylphenyl)ethyl]butanamide
CID 115163128
1-[2-(2,3,4-trimethylphenyl)ethylamino]propan-2-one
CID 115235084
3-methyl-2-[(2,3,4-trimethylphenyl)methyl]butanoic acid
CID 116930728
4-[2-(2,3,4-trimethylphenyl)ethylamino]butanoic acid
CID 115218755
2-methyl-3-oxo-3-[(2,3,5,6-tetramethylphenyl)methylamino]propanoic acid
CID 115164265

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanoic acid (CID 115164361) is 2-methyl-3-oxo-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanoic acid is Cc1ccc(CCNC(=O)C(C)C(=O)O)c(C)c1C.
What is the InChIKey of 2-methyl-3-oxo-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanoic acid?
The InChIKey is SAPUTHQCKLXJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-9-5-6-13(11(3)10(9)2)7-8-16-14(17)12(4)15(18)19/h5-6,12H,7-8H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-3-oxo-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanoic acid?
2-methyl-3-oxo-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanoic acid has a molecular weight of 263.34 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanoic acid is sourced from PubChem (CID 115164361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).