2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-oxoacetic acid

C13H17NO4 — CID 115141461

IUPAC2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-oxoacetic acid
SMILESCOc1c(C)cc(C)cc1CCNC(=O)C(=O)O
InChIInChI=1S/C13H17NO4/c1-8-6-9(2)11(18-3)10(7-8)4-5-14-12(15)13(16)17/h6-7H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyDXNFHSVJLLDXGV-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.06
Rot. Bonds4

About 2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-oxoacetic acid

2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-oxoacetic acid (PubChem CID 115141461) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-oxoacetic acid
PubChem CID115141461
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-oxoacetic acid
SMILESCOc1c(C)cc(C)cc1CCNC(=O)C(=O)O
InChIInChI=1S/C13H17NO4/c1-8-6-9(2)11(18-3)10(7-8)4-5-14-12(15)13(16)17/h6-7H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyDXNFHSVJLLDXGV-UHFFFAOYSA-N
XLogP1.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]oxamide
CID 115192109
2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]acetic acid
CID 112518242
4-hydroxy-N-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]butanamide
CID 115163102
1-amino-N-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115189955
3-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-methylpropanoic acid
CID 115219557
(2-methoxy-3,5-dimethylphenyl)methylcarbamothioic S-acid
CID 115169975
N'-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]ethane-1,2-diamine
CID 115195427
N-(2-chloroethyl)-2-(2-methoxy-3,5-dimethylphenyl)ethanamine
CID 115215064
methyl N-[2-(5-chloro-2-methoxy-3-methylphenyl)ethyl]carbamate
CID 110789555
2-[(2-methoxy-3,5-dimethylphenyl)methylamino]acetic acid
CID 82494584
methyl N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylcarbamate
CID 115190641
2-(5-chloro-2-methoxy-3-methylphenyl)ethylurea
CID 115168519

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-oxoacetic acid?
The IUPAC name of 2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-oxoacetic acid (CID 115141461) is 2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-oxoacetic acid is COc1c(C)cc(C)cc1CCNC(=O)C(=O)O.
What is the InChIKey of 2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-oxoacetic acid?
The InChIKey is DXNFHSVJLLDXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-6-9(2)11(18-3)10(7-8)4-5-14-12(15)13(16)17/h6-7H,4-5H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-oxoacetic acid?
2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-oxoacetic acid has a molecular weight of 251.28 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-oxoacetic acid is sourced from PubChem (CID 115141461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).