4-[[2-(4-hydroxyphenyl)acetyl]-methylamino]butanoic acid

C13H17NO4 — CID 43329651

IUPAC4-[[2-(4-hydroxyphenyl)acetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)Cc1ccc(O)cc1
InChIInChI=1S/C13H17NO4/c1-14(8-2-3-13(17)18)12(16)9-10-4-6-11(15)7-5-10/h4-7,15H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyWUPCTBIGDFULSP-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.26
Rot. Bonds6

About 4-[[2-(4-hydroxyphenyl)acetyl]-methylamino]butanoic acid

4-[[2-(4-hydroxyphenyl)acetyl]-methylamino]butanoic acid (PubChem CID 43329651) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-[[2-(4-hydroxyphenyl)acetyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(4-hydroxyphenyl)acetyl]-methylamino]butanoic acid
PubChem CID43329651
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-[[2-(4-hydroxyphenyl)acetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)Cc1ccc(O)cc1
InChIInChI=1S/C13H17NO4/c1-14(8-2-3-13(17)18)12(16)9-10-4-6-11(15)7-5-10/h4-7,15H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyWUPCTBIGDFULSP-UHFFFAOYSA-N
XLogP1.26
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxyethyl)-2-(4-hydroxyphenyl)-N-methylacetamide
CID 60681963
4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 65068076
4-[[2-(3,5-dimethylphenyl)acetyl]-methylamino]butanoic acid
CID 110834563
4-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-methylamino]butanoic acid
CID 43240409
4-[methyl-(2-pyridin-3-ylacetyl)amino]butanoic acid
CID 62691218
4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid
CID 115341281
4-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]butanoic acid
CID 65067870
methyl 4-[[2-(4-acetamidophenyl)acetyl]-methylamino]butanoate
CID 39491135
3-[methyl-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]propanoic acid
CID 60989072
N-(3-aminopropyl)-N-methyl-2-pyridin-4-ylacetamide
CID 115318955
4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]-methylamino]butanoic acid
CID 135973081
4-[methyl-[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]butanoic acid
CID 110836962

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-hydroxyphenyl)acetyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-(4-hydroxyphenyl)acetyl]-methylamino]butanoic acid (CID 43329651) is 4-[[2-(4-hydroxyphenyl)acetyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(4-hydroxyphenyl)acetyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-(4-hydroxyphenyl)acetyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)Cc1ccc(O)cc1.
What is the InChIKey of 4-[[2-(4-hydroxyphenyl)acetyl]-methylamino]butanoic acid?
The InChIKey is WUPCTBIGDFULSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-14(8-2-3-13(17)18)12(16)9-10-4-6-11(15)7-5-10/h4-7,15H,2-3,8-9H2,1H3,(H,17,18).
What are the key properties of 4-[[2-(4-hydroxyphenyl)acetyl]-methylamino]butanoic acid?
4-[[2-(4-hydroxyphenyl)acetyl]-methylamino]butanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-hydroxyphenyl)acetyl]-methylamino]butanoic acid is sourced from PubChem (CID 43329651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).