2-[(3-ethylphenoxy)carbonyl-methylamino]acetic acid

C12H15NO4 — CID 116819552

IUPAC2-[(3-ethylphenoxy)carbonyl-methylamino]acetic acid
SMILESCCc1cccc(OC(=O)N(C)CC(=O)O)c1
InChIInChI=1S/C12H15NO4/c1-3-9-5-4-6-10(7-9)17-12(16)13(2)8-11(14)15/h4-7H,3,8H2,1-2H3,(H,14,15)
InChIKeyWKCJBBRYHGNKTN-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.76
Rot. Bonds4

About 2-[(3-ethylphenoxy)carbonyl-methylamino]acetic acid

2-[(3-ethylphenoxy)carbonyl-methylamino]acetic acid (PubChem CID 116819552) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-[(3-ethylphenoxy)carbonyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-ethylphenoxy)carbonyl-methylamino]acetic acid
PubChem CID116819552
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-[(3-ethylphenoxy)carbonyl-methylamino]acetic acid
SMILESCCc1cccc(OC(=O)N(C)CC(=O)O)c1
InChIInChI=1S/C12H15NO4/c1-3-9-5-4-6-10(7-9)17-12(16)13(2)8-11(14)15/h4-7H,3,8H2,1-2H3,(H,14,15)
InChIKeyWKCJBBRYHGNKTN-UHFFFAOYSA-N
XLogP1.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylphenoxy)carbonyl-methylamino]acetic acid?
The IUPAC name of 2-[(3-ethylphenoxy)carbonyl-methylamino]acetic acid (CID 116819552) is 2-[(3-ethylphenoxy)carbonyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(3-ethylphenoxy)carbonyl-methylamino]acetic acid?
The canonical SMILES for 2-[(3-ethylphenoxy)carbonyl-methylamino]acetic acid is CCc1cccc(OC(=O)N(C)CC(=O)O)c1.
What is the InChIKey of 2-[(3-ethylphenoxy)carbonyl-methylamino]acetic acid?
The InChIKey is WKCJBBRYHGNKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-9-5-4-6-10(7-9)17-12(16)13(2)8-11(14)15/h4-7H,3,8H2,1-2H3,(H,14,15).
What are the key properties of 2-[(3-ethylphenoxy)carbonyl-methylamino]acetic acid?
2-[(3-ethylphenoxy)carbonyl-methylamino]acetic acid has a molecular weight of 237.25 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylphenoxy)carbonyl-methylamino]acetic acid is sourced from PubChem (CID 116819552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).