3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid

C14H21NO4 — CID 79629501

IUPAC3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
SMILESCOc1cc([C@H](C)N)ccc1OCC(C)(C)C(=O)O
InChIInChI=1S/C14H21NO4/c1-9(15)10-5-6-11(12(7-10)18-4)19-8-14(2,3)13(16)17/h5-7,9H,8,15H2,1-4H3,(H,16,17)/t9-/m0/s1
InChIKeyYDSBVIWWFQGGCN-VIFPVBQESA-N
MW267.33 g/mol
LogP2.20
Rot. Bonds6

About 3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid

3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid (PubChem CID 79629501) has the molecular formula C14H21NO4 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
PubChem CID79629501
Molecular FormulaC14H21NO4
Molecular Weight267.33 g/mol
Exact Mass267.15
IUPAC Name3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
SMILESCOc1cc([C@H](C)N)ccc1OCC(C)(C)C(=O)O
InChIInChI=1S/C14H21NO4/c1-9(15)10-5-6-11(12(7-10)18-4)19-8-14(2,3)13(16)17/h5-7,9H,8,15H2,1-4H3,(H,16,17)/t9-/m0/s1
InChIKeyYDSBVIWWFQGGCN-VIFPVBQESA-N
XLogP2.20
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79624742
1-[4-(1-aminoethyl)-2-methoxyphenoxy]-2-methylpropan-2-ol
CID 60879775
3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79016754
2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]propanoic acid
CID 55189911
3-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79628999
2-[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 30120639
2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-N-carbamoylacetamide
CID 30114776
1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine
CID 60880342
3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid
CID 79630091
3-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid
CID 79629896
2-[4-(1-aminoethyl)-2-methoxyphenoxy]-N-(2-methylpropyl)acetamide
CID 16783572
tert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate
CID 66552517

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid (CID 79629501) is 3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid is COc1cc([C@H](C)N)ccc1OCC(C)(C)C(=O)O.
What is the InChIKey of 3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is YDSBVIWWFQGGCN-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21NO4/c1-9(15)10-5-6-11(12(7-10)18-4)19-8-14(2,3)13(16)17/h5-7,9H,8,15H2,1-4H3,(H,16,17)/t9-/m0/s1.
What are the key properties of 3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid?
3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 267.33 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79629501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).