2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]propanoic acid

C12H17NO4 — CID 55189911

IUPAC2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc([C@H](C)N)ccc1OC(C)C(=O)O
InChIInChI=1S/C12H17NO4/c1-7(13)9-4-5-10(11(6-9)16-3)17-8(2)12(14)15/h4-8H,13H2,1-3H3,(H,14,15)/t7-,8?/m0/s1
InChIKeyBKPHCCVDPCCASQ-JAMMHHFISA-N
MW239.27 g/mol
LogP1.57
Rot. Bonds5

About 2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]propanoic acid

2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 55189911) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]propanoic acid
PubChem CID55189911
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc([C@H](C)N)ccc1OC(C)C(=O)O
InChIInChI=1S/C12H17NO4/c1-7(13)9-4-5-10(11(6-9)16-3)17-8(2)12(14)15/h4-8H,13H2,1-3H3,(H,14,15)/t7-,8?/m0/s1
InChIKeyBKPHCCVDPCCASQ-JAMMHHFISA-N
XLogP1.57
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]propanoate
CID 63366880
2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]pentanoic acid
CID 83037676
(1S)-1-(3-methoxy-4-propan-2-yloxyphenyl)ethanamine
CID 30078360
2-(4-carbamothioyl-2-methoxyphenoxy)propanoic acid
CID 55133621
1-[4-(difluoromethoxy)-3-methoxyphenyl]ethanamine
CID 16790112
5-(1-aminoethyl)-2-methoxybenzoic acid
CID 105448790
3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79629501
(2S)-2-(4-ethyl-2-methoxyphenoxy)propanoic acid
CID 107663541
(1S)-1-[3-methoxy-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine
CID 78960200
1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethanamine
CID 16788840
3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid
CID 2981353
2-[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 30120639

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of 2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]propanoic acid (CID 55189911) is 2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]propanoic acid is COc1cc([C@H](C)N)ccc1OC(C)C(=O)O.
What is the InChIKey of 2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is BKPHCCVDPCCASQ-JAMMHHFISA-N. The full InChI is InChI=1S/C12H17NO4/c1-7(13)9-4-5-10(11(6-9)16-3)17-8(2)12(14)15/h4-8H,13H2,1-3H3,(H,14,15)/t7-,8?/m0/s1.
What are the key properties of 2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]propanoic acid?
2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 55189911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).