4-[2-(4-tert-butylphenoxy)propanoyl-methylamino]butanoic acid

C18H27NO4 — CID 119172580

IUPAC4-[2-(4-tert-butylphenoxy)propanoyl-methylamino]butanoic acid
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C18H27NO4/c1-13(17(22)19(5)12-6-7-16(20)21)23-15-10-8-14(9-11-15)18(2,3)4/h8-11,13H,6-7,12H2,1-5H3,(H,20,21)
InChIKeyYTCXFPOTFPFSGN-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.07
Rot. Bonds7

About 4-[2-(4-tert-butylphenoxy)propanoyl-methylamino]butanoic acid

4-[2-(4-tert-butylphenoxy)propanoyl-methylamino]butanoic acid (PubChem CID 119172580) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenoxy)propanoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenoxy)propanoyl-methylamino]butanoic acid
PubChem CID119172580
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name4-[2-(4-tert-butylphenoxy)propanoyl-methylamino]butanoic acid
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C18H27NO4/c1-13(17(22)19(5)12-6-7-16(20)21)23-15-10-8-14(9-11-15)18(2,3)4/h8-11,13H,6-7,12H2,1-5H3,(H,20,21)
InChIKeyYTCXFPOTFPFSGN-UHFFFAOYSA-N
XLogP3.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-bromophenoxy)propanoyl-methylamino]butanoic acid
CID 43240368
4-[methyl-[2-(4-methylsulfanylphenoxy)propanoyl]amino]butanoic acid
CID 119173255
4-[2-(3-fluorophenoxy)propanoyl-methylamino]butanoic acid
CID 43360056
tert-butyl 4-[methyl-[(2S)-2-(4-methylphenoxy)propanoyl]amino]butanoate
CID 95289075
2-(4-tert-butylphenoxy)-N,N-diethylpropanamide
CID 19204171
4-[2-(2-chlorophenoxy)propanoyl-methylamino]butanoic acid
CID 43359977
4-[2-methoxypropanoyl(methyl)amino]butanoic acid
CID 115729894
4-[methyl-(2-phenoxy-2-phenylacetyl)amino]butanoic acid
CID 119172841
2-[2-(3-tert-butylphenoxy)propanoyl-methylamino]acetic acid
CID 119172411
4-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]butanoic acid
CID 97323909
2-(4-tert-butylphenoxy)-N-methyl-N-piperidin-4-ylpropanamide
CID 119441988
(2R)-2-(4-tert-butylphenoxy)-N-ethylpropanamide
CID 94033716

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylphenoxy)propanoyl-methylamino]butanoic acid?
The IUPAC name of 4-[2-(4-tert-butylphenoxy)propanoyl-methylamino]butanoic acid (CID 119172580) is 4-[2-(4-tert-butylphenoxy)propanoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[2-(4-tert-butylphenoxy)propanoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[2-(4-tert-butylphenoxy)propanoyl-methylamino]butanoic acid is CC(Oc1ccc(C(C)(C)C)cc1)C(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[2-(4-tert-butylphenoxy)propanoyl-methylamino]butanoic acid?
The InChIKey is YTCXFPOTFPFSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-13(17(22)19(5)12-6-7-16(20)21)23-15-10-8-14(9-11-15)18(2,3)4/h8-11,13H,6-7,12H2,1-5H3,(H,20,21).
What are the key properties of 4-[2-(4-tert-butylphenoxy)propanoyl-methylamino]butanoic acid?
4-[2-(4-tert-butylphenoxy)propanoyl-methylamino]butanoic acid has a molecular weight of 321.42 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylphenoxy)propanoyl-methylamino]butanoic acid is sourced from PubChem (CID 119172580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).