3-[3-[(2R)-2-(1-phenylethylamino)propyl]phenyl]propanoic acid

C20H25NO2 — CID 68719445

IUPAC3-[3-[(2R)-2-(1-phenylethylamino)propyl]phenyl]propanoic acid
SMILESCC(N[C@H](C)Cc1cccc(CCC(=O)O)c1)c1ccccc1
InChIInChI=1S/C20H25NO2/c1-15(21-16(2)19-9-4-3-5-10-19)13-18-8-6-7-17(14-18)11-12-20(22)23/h3-10,14-16,21H,11-13H2,1-2H3,(H,22,23)/t15-,16?/m1/s1
InChIKeyWZBYUBGNGDTMPP-AAFJCEBUSA-N
MW311.43 g/mol
LogP3.99
Rot. Bonds8

About 3-[3-[(2R)-2-(1-phenylethylamino)propyl]phenyl]propanoic acid

3-[3-[(2R)-2-(1-phenylethylamino)propyl]phenyl]propanoic acid (PubChem CID 68719445) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-[3-[(2R)-2-(1-phenylethylamino)propyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2R)-2-(1-phenylethylamino)propyl]phenyl]propanoic acid
PubChem CID68719445
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name3-[3-[(2R)-2-(1-phenylethylamino)propyl]phenyl]propanoic acid
SMILESCC(N[C@H](C)Cc1cccc(CCC(=O)O)c1)c1ccccc1
InChIInChI=1S/C20H25NO2/c1-15(21-16(2)19-9-4-3-5-10-19)13-18-8-6-7-17(14-18)11-12-20(22)23/h3-10,14-16,21H,11-13H2,1-2H3,(H,22,23)/t15-,16?/m1/s1
InChIKeyWZBYUBGNGDTMPP-AAFJCEBUSA-N
XLogP3.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-[(2S)-2-[[(1S)-1-phenylethyl]amino]propyl]phenyl]acetic acid;hydrochloride
CID 66782242
2-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]acetic acid;hydrochloride
CID 68718395
2-methyl-3-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]propanoic acid
CID 68837599
2-[3-[2-(1-phenylethylamino)propyl]phenyl]propanoic acid
CID 69325178
methyl 2-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]acetate
CID 46938717
methyl 2-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]acetate;hydrochloride
CID 46938908
tert-butyl N-[2-[3-[2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]ethyl]carbamate
CID 66781839
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-phenylpropan-2-amine
CID 81366808
3-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63868252
3-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanoic acid
CID 68977221
(2S)-4-phenyl-N-[(1R)-1-phenylethyl]butan-2-amine
CID 12814796
(2S)-3-phenyl-2-(1-phenylpropan-2-ylamino)propan-1-ol
CID 107862363

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R)-2-(1-phenylethylamino)propyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(2R)-2-(1-phenylethylamino)propyl]phenyl]propanoic acid (CID 68719445) is 3-[3-[(2R)-2-(1-phenylethylamino)propyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(2R)-2-(1-phenylethylamino)propyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(2R)-2-(1-phenylethylamino)propyl]phenyl]propanoic acid is CC(N[C@H](C)Cc1cccc(CCC(=O)O)c1)c1ccccc1.
What is the InChIKey of 3-[3-[(2R)-2-(1-phenylethylamino)propyl]phenyl]propanoic acid?
The InChIKey is WZBYUBGNGDTMPP-AAFJCEBUSA-N. The full InChI is InChI=1S/C20H25NO2/c1-15(21-16(2)19-9-4-3-5-10-19)13-18-8-6-7-17(14-18)11-12-20(22)23/h3-10,14-16,21H,11-13H2,1-2H3,(H,22,23)/t15-,16?/m1/s1.
What are the key properties of 3-[3-[(2R)-2-(1-phenylethylamino)propyl]phenyl]propanoic acid?
3-[3-[(2R)-2-(1-phenylethylamino)propyl]phenyl]propanoic acid has a molecular weight of 311.43 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2R)-2-(1-phenylethylamino)propyl]phenyl]propanoic acid is sourced from PubChem (CID 68719445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).