2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methyl-methylamino]propanoic acid

C17H27NO4 — CID 122036947

IUPAC2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methyl-methylamino]propanoic acid
SMILESCOc1ccc(CN(C)C(C)C(=O)O)cc1OCCC(C)C
InChIInChI=1S/C17H27NO4/c1-12(2)8-9-22-16-10-14(6-7-15(16)21-5)11-18(4)13(3)17(19)20/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,19,20)
InChIKeyJHJJONDXDJMCAU-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.03
Rot. Bonds9

About 2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methyl-methylamino]propanoic acid

2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methyl-methylamino]propanoic acid (PubChem CID 122036947) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methyl-methylamino]propanoic acid
PubChem CID122036947
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methyl-methylamino]propanoic acid
SMILESCOc1ccc(CN(C)C(C)C(=O)O)cc1OCCC(C)C
InChIInChI=1S/C17H27NO4/c1-12(2)8-9-22-16-10-14(6-7-15(16)21-5)11-18(4)13(3)17(19)20/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,19,20)
InChIKeyJHJJONDXDJMCAU-UHFFFAOYSA-N
XLogP3.03
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl-methylamino]propanoic acid
CID 122036778
2-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 122036777
2-[(5-ethyl-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 117041938
methyl N-[(2S)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanoyl]carbamate
CID 8845343
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 62637971
[4-methoxy-3-[2-(3-methylbutoxy)ethoxy]phenyl]methanol
CID 61484214
2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 117042024
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 8694700
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one
CID 62023874
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 8694047
[3-methoxy-4-(3-methylbutoxy)phenyl]methanethiol
CID 123919756
3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid
CID 22681315

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methyl-methylamino]propanoic acid?
The IUPAC name of 2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methyl-methylamino]propanoic acid (CID 122036947) is 2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methyl-methylamino]propanoic acid is COc1ccc(CN(C)C(C)C(=O)O)cc1OCCC(C)C.
What is the InChIKey of 2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methyl-methylamino]propanoic acid?
The InChIKey is JHJJONDXDJMCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-12(2)8-9-22-16-10-14(6-7-15(16)21-5)11-18(4)13(3)17(19)20/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,19,20).
What are the key properties of 2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methyl-methylamino]propanoic acid?
2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methyl-methylamino]propanoic acid has a molecular weight of 309.41 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 122036947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).