3-[4-[3-[(1R)-1-aminoethyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid

C20H25NO3 — CID 69115015

IUPAC3-[4-[3-[(1R)-1-aminoethyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid
SMILESCCc1cc(Oc2cc(C)cc([C@@H](C)N)c2)ccc1CCC(=O)O
InChIInChI=1S/C20H25NO3/c1-4-15-11-18(7-5-16(15)6-8-20(22)23)24-19-10-13(2)9-17(12-19)14(3)21/h5,7,9-12,14H,4,6,8,21H2,1-3H3,(H,22,23)/t14-/m1/s1
InChIKeyRZJDEOFPYIXZOA-CQSZACIVSA-N
MW327.42 g/mol
LogP4.39
Rot. Bonds7

About 3-[4-[3-[(1R)-1-aminoethyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid

3-[4-[3-[(1R)-1-aminoethyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid (PubChem CID 69115015) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 3-[4-[3-[(1R)-1-aminoethyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[(1R)-1-aminoethyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid
PubChem CID69115015
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name3-[4-[3-[(1R)-1-aminoethyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid
SMILESCCc1cc(Oc2cc(C)cc([C@@H](C)N)c2)ccc1CCC(=O)O
InChIInChI=1S/C20H25NO3/c1-4-15-11-18(7-5-16(15)6-8-20(22)23)24-19-10-13(2)9-17(12-19)14(3)21/h5,7,9-12,14H,4,6,8,21H2,1-3H3,(H,22,23)/t14-/m1/s1
InChIKeyRZJDEOFPYIXZOA-CQSZACIVSA-N
XLogP4.39
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-ethyl-4-(2-methylpropoxy)phenyl]propanoic acid
CID 82551979
3-[4-[3-[[(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid
CID 58853701
3-[4-[3-[[[4-(difluoromethyl)-2-methylbenzoyl]amino]methyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid
CID 143058784
3-[4-[3-[(1S)-1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid
CID 58853803
3-[4-[3-[4-(difluoromethyl)-2-phenoxyphenoxy]-2-methylpropoxy]-2-ethylphenyl]propanoic acid
CID 143007439
3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid
CID 58753990
3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoic acid
CID 69059462
3-[4-[3-[1-[[(2Z,5E)-2-[(Z)-but-2-enyl]sulfanyl-3-methylhepta-2,5-dienoyl]amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid
CID 143058657
3-[4-[3-[[[4-[(E)-2-chloroethenyl]-1,3-dimethyl-5-[(Z)-prop-1-enyl]pyrrole-2-carbonyl]amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid
CID 143058754
3-(2-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 82265548
3-[2-ethyl-4-[3-fluoro-5-[1-[[(2Z,5E)-6-fluoro-3-methyl-4-methylidene-2-[methyl(prop-2-enyl)amino]hepta-2,5-dienoyl]amino]ethyl]phenoxy]phenyl]propanoic acid
CID 143058694
3-(2-amino-5-methylphenyl)propanoic acid
CID 83852984

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(1R)-1-aminoethyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[(1R)-1-aminoethyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid (CID 69115015) is 3-[4-[3-[(1R)-1-aminoethyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[(1R)-1-aminoethyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[(1R)-1-aminoethyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid is CCc1cc(Oc2cc(C)cc([C@@H](C)N)c2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[3-[(1R)-1-aminoethyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid?
The InChIKey is RZJDEOFPYIXZOA-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25NO3/c1-4-15-11-18(7-5-16(15)6-8-20(22)23)24-19-10-13(2)9-17(12-19)14(3)21/h5,7,9-12,14H,4,6,8,21H2,1-3H3,(H,22,23)/t14-/m1/s1.
What are the key properties of 3-[4-[3-[(1R)-1-aminoethyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid?
3-[4-[3-[(1R)-1-aminoethyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid has a molecular weight of 327.42 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(1R)-1-aminoethyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid is sourced from PubChem (CID 69115015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).