2-[4-(4-acetylphenoxy)butanoyl-methylamino]acetic acid

C15H19NO5 — CID 119171961

IUPAC2-[4-(4-acetylphenoxy)butanoyl-methylamino]acetic acid
SMILESCC(=O)c1ccc(OCCCC(=O)N(C)CC(=O)O)cc1
InChIInChI=1S/C15H19NO5/c1-11(17)12-5-7-13(8-6-12)21-9-3-4-14(18)16(2)10-15(19)20/h5-8H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyGTHHOZKKKMYPHP-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.59
Rot. Bonds8

About 2-[4-(4-acetylphenoxy)butanoyl-methylamino]acetic acid

2-[4-(4-acetylphenoxy)butanoyl-methylamino]acetic acid (PubChem CID 119171961) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[4-(4-acetylphenoxy)butanoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[4-(4-acetylphenoxy)butanoyl-methylamino]acetic acid
PubChem CID119171961
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name2-[4-(4-acetylphenoxy)butanoyl-methylamino]acetic acid
SMILESCC(=O)c1ccc(OCCCC(=O)N(C)CC(=O)O)cc1
InChIInChI=1S/C15H19NO5/c1-11(17)12-5-7-13(8-6-12)21-9-3-4-14(18)16(2)10-15(19)20/h5-8H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyGTHHOZKKKMYPHP-UHFFFAOYSA-N
XLogP1.59
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-fluorophenoxy)butanoyl-methylamino]acetic acid
CID 43356123
2-[methyl-[3-(4-methylphenoxy)propanoyl]amino]acetic acid
CID 43239733
4-(4-acetylphenoxy)-N-methyl-N-[(2-methylphenyl)methyl]butanamide
CID 78781704
4-(4-acetylphenoxy)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylbutanamide
CID 26904768
N-[2-(4-acetylphenoxy)ethyl]-N-methylacetamide
CID 82037432
3-[4-(3-acetylphenoxy)butanoyl-methylamino]propanoic acid
CID 119232841
2-[methyl-(4-propoxybenzoyl)amino]acetic acid
CID 43239761
4-(4-acetylphenoxy)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 78892329
1-(4-acetylphenoxy)heptan-4-one
CID 155105083
2-[3-(3-methoxyphenoxy)propanoyl-methylamino]acetic acid
CID 110837124
2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid
CID 119172006
1-(4-acetylphenyl)-3-(4-methoxyphenoxy)propan-1-one
CID 163833634

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylphenoxy)butanoyl-methylamino]acetic acid?
The IUPAC name of 2-[4-(4-acetylphenoxy)butanoyl-methylamino]acetic acid (CID 119171961) is 2-[4-(4-acetylphenoxy)butanoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[4-(4-acetylphenoxy)butanoyl-methylamino]acetic acid?
The canonical SMILES for 2-[4-(4-acetylphenoxy)butanoyl-methylamino]acetic acid is CC(=O)c1ccc(OCCCC(=O)N(C)CC(=O)O)cc1.
What is the InChIKey of 2-[4-(4-acetylphenoxy)butanoyl-methylamino]acetic acid?
The InChIKey is GTHHOZKKKMYPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-11(17)12-5-7-13(8-6-12)21-9-3-4-14(18)16(2)10-15(19)20/h5-8H,3-4,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-(4-acetylphenoxy)butanoyl-methylamino]acetic acid?
2-[4-(4-acetylphenoxy)butanoyl-methylamino]acetic acid has a molecular weight of 293.32 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylphenoxy)butanoyl-methylamino]acetic acid is sourced from PubChem (CID 119171961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).