3-[4-[(1S)-3-(1-phenylethylamino)cyclopentyl]phenyl]propanoic acid

C22H27NO2 — CID 143807693

IUPAC3-[4-[(1S)-3-(1-phenylethylamino)cyclopentyl]phenyl]propanoic acid
SMILESCC(NC1CC[C@H](c2ccc(CCC(=O)O)cc2)C1)c1ccccc1
InChIInChI=1S/C22H27NO2/c1-16(18-5-3-2-4-6-18)23-21-13-12-20(15-21)19-10-7-17(8-11-19)9-14-22(24)25/h2-8,10-11,16,20-21,23H,9,12-15H2,1H3,(H,24,25)/t16?,20-,21?/m0/s1
InChIKeyPDKAGYOINRRMIW-WJAMPBCPSA-N
MW337.46 g/mol
LogP4.69
Rot. Bonds7

About 3-[4-[(1S)-3-(1-phenylethylamino)cyclopentyl]phenyl]propanoic acid

3-[4-[(1S)-3-(1-phenylethylamino)cyclopentyl]phenyl]propanoic acid (PubChem CID 143807693) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 3-[4-[(1S)-3-(1-phenylethylamino)cyclopentyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(1S)-3-(1-phenylethylamino)cyclopentyl]phenyl]propanoic acid
PubChem CID143807693
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name3-[4-[(1S)-3-(1-phenylethylamino)cyclopentyl]phenyl]propanoic acid
SMILESCC(NC1CC[C@H](c2ccc(CCC(=O)O)cc2)C1)c1ccccc1
InChIInChI=1S/C22H27NO2/c1-16(18-5-3-2-4-6-18)23-21-13-12-20(15-21)19-10-7-17(8-11-19)9-14-22(24)25/h2-8,10-11,16,20-21,23H,9,12-15H2,1H3,(H,24,25)/t16?,20-,21?/m0/s1
InChIKeyPDKAGYOINRRMIW-WJAMPBCPSA-N
XLogP4.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-3-(1-phenylethylamino)cyclopentyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(1S)-3-(1-phenylethylamino)cyclopentyl]phenyl]propanoic acid (CID 143807693) is 3-[4-[(1S)-3-(1-phenylethylamino)cyclopentyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(1S)-3-(1-phenylethylamino)cyclopentyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(1S)-3-(1-phenylethylamino)cyclopentyl]phenyl]propanoic acid is CC(NC1CC[C@H](c2ccc(CCC(=O)O)cc2)C1)c1ccccc1.
What is the InChIKey of 3-[4-[(1S)-3-(1-phenylethylamino)cyclopentyl]phenyl]propanoic acid?
The InChIKey is PDKAGYOINRRMIW-WJAMPBCPSA-N. The full InChI is InChI=1S/C22H27NO2/c1-16(18-5-3-2-4-6-18)23-21-13-12-20(15-21)19-10-7-17(8-11-19)9-14-22(24)25/h2-8,10-11,16,20-21,23H,9,12-15H2,1H3,(H,24,25)/t16?,20-,21?/m0/s1.
What are the key properties of 3-[4-[(1S)-3-(1-phenylethylamino)cyclopentyl]phenyl]propanoic acid?
3-[4-[(1S)-3-(1-phenylethylamino)cyclopentyl]phenyl]propanoic acid has a molecular weight of 337.46 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-3-(1-phenylethylamino)cyclopentyl]phenyl]propanoic acid is sourced from PubChem (CID 143807693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).