2-[methyl-[3-(4-methylphenoxy)propanoyl]amino]acetic acid

C13H17NO4 — CID 43239733

IUPAC2-[methyl-[3-(4-methylphenoxy)propanoyl]amino]acetic acid
SMILESCc1ccc(OCCC(=O)N(C)CC(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-10-3-5-11(6-4-10)18-8-7-12(15)14(2)9-13(16)17/h3-6H,7-9H2,1-2H3,(H,16,17)
InChIKeyGIXMKNGHAOSAOE-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.31
Rot. Bonds6

About 2-[methyl-[3-(4-methylphenoxy)propanoyl]amino]acetic acid

2-[methyl-[3-(4-methylphenoxy)propanoyl]amino]acetic acid (PubChem CID 43239733) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[methyl-[3-(4-methylphenoxy)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[3-(4-methylphenoxy)propanoyl]amino]acetic acid
PubChem CID43239733
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[methyl-[3-(4-methylphenoxy)propanoyl]amino]acetic acid
SMILESCc1ccc(OCCC(=O)N(C)CC(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-10-3-5-11(6-4-10)18-8-7-12(15)14(2)9-13(16)17/h3-6H,7-9H2,1-2H3,(H,16,17)
InChIKeyGIXMKNGHAOSAOE-UHFFFAOYSA-N
XLogP1.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(4-methylphenoxy)propanamide
CID 9492849
2-[4-(4-fluorophenoxy)butanoyl-methylamino]acetic acid
CID 43356123
2-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]acetic acid
CID 43356257
2-[4-(4-acetylphenoxy)butanoyl-methylamino]acetic acid
CID 119171961
2-[methyl-[2-(4-methylphenoxy)ethyl]amino]acetic acid
CID 43386105
2-[3-(3-methoxyphenoxy)propanoyl-methylamino]acetic acid
CID 110837124
2-hydroxy-N-methyl-N-[3-(4-methylphenoxy)propyl]acetamide
CID 142802550
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
2-[2-(4-methylphenoxy)ethyl-propylamino]acetic acid
CID 61007102
2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid
CID 119172218
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
N-(1-hydroxypropan-2-yl)-N-methyl-3-(4-methylphenoxy)propanamide
CID 112548211

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-(4-methylphenoxy)propanoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[3-(4-methylphenoxy)propanoyl]amino]acetic acid (CID 43239733) is 2-[methyl-[3-(4-methylphenoxy)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[3-(4-methylphenoxy)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[3-(4-methylphenoxy)propanoyl]amino]acetic acid is Cc1ccc(OCCC(=O)N(C)CC(=O)O)cc1.
What is the InChIKey of 2-[methyl-[3-(4-methylphenoxy)propanoyl]amino]acetic acid?
The InChIKey is GIXMKNGHAOSAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-10-3-5-11(6-4-10)18-8-7-12(15)14(2)9-13(16)17/h3-6H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[methyl-[3-(4-methylphenoxy)propanoyl]amino]acetic acid?
2-[methyl-[3-(4-methylphenoxy)propanoyl]amino]acetic acid has a molecular weight of 251.28 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(4-methylphenoxy)propanoyl]amino]acetic acid is sourced from PubChem (CID 43239733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).