3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid

C12H17NO3 — CID 81371134

IUPAC3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid
SMILESCOc1ccc([C@H](C)NCCC(=O)O)cc1
InChIInChI=1S/C12H17NO3/c1-9(13-8-7-12(14)15)10-3-5-11(16-2)6-4-10/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyGRWZWSJRZIMDPS-VIFPVBQESA-N
MW223.27 g/mol
LogP1.82
Rot. Bonds6

About 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid

3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid (PubChem CID 81371134) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid
PubChem CID81371134
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid
SMILESCOc1ccc([C@H](C)NCCC(=O)O)cc1
InChIInChI=1S/C12H17NO3/c1-9(13-8-7-12(14)15)10-3-5-11(16-2)6-4-10/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyGRWZWSJRZIMDPS-VIFPVBQESA-N
XLogP1.82
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-ethoxyphenyl)ethylamino]propanoic acid
CID 43088463
3-[1-(4-methoxyphenyl)ethylamino]-N,N-dimethylpropanamide
CID 54934759
3-(1-phenylethylamino)propanoic acid
CID 2826777
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid
CID 81352269
3-[1-(4-fluorophenyl)ethylamino]propanoic acid
CID 43087255
N-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)ethylamino]propanamide
CID 115712008
3-(1-naphthalen-2-ylethylamino)propanoic acid
CID 43087222
N-[1-(4-methoxyphenyl)ethyl]-3-(propan-2-ylamino)propanamide
CID 66195262
3-[1-(4-methoxyphenyl)ethylamino]propan-1-ol
CID 43206530
3-[1-(4-pyridin-4-ylphenyl)ethylamino]propanoic acid
CID 139017053
4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]butan-1-ol
CID 81371223
3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid
CID 79623366

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid?
The IUPAC name of 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid (CID 81371134) is 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid is COc1ccc([C@H](C)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid?
The InChIKey is GRWZWSJRZIMDPS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO3/c1-9(13-8-7-12(14)15)10-3-5-11(16-2)6-4-10/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)/t9-/m0/s1.
What are the key properties of 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid?
3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 81371134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).