2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]acetic acid

C26H29NO2 — CID 59617292

About 2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]acetic acid

2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]acetic acid (PubChem CID 59617292) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is 2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]acetic acid
• PubChem CID: 59617292
• Molecular Formula: C26H29NO2
• Molecular Weight: 387.52 g/mol
• Exact Mass: 387.22
• IUPAC Name: 2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]acetic acid
• SMILES: C[C@@H](N[C@H]1CCC[C@H](c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12
• InChI: InChI=1S/C26H29NO2/c1-18(24-11-5-7-21-6-2-3-10-25(21)24)27-23-9-4-8-22(17-23)20-14-12-19(13-15-20)16-26(28)29/h2-3,5-7,10-15,18,22-23,27H,4,8-9,16-17H2,1H3,(H,28,29)/t18-,22+,23+/m1/s1
• InChIKey: FWVYATTVSLEHBQ-LEOXJPRUSA-N
• XLogP: 5.84
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.52
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]acetic acid (CID 59617292) is 2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]acetic acid is C[C@@H](N[C@H]1CCC[C@H](c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12.

What is the InChIKey of 2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]acetic acid?

The InChIKey is FWVYATTVSLEHBQ-LEOXJPRUSA-N. The full InChI is InChI=1S/C26H29NO2/c1-18(24-11-5-7-21-6-2-3-10-25(21)24)27-23-9-4-8-22(17-23)20-14-12-19(13-15-20)16-26(28)29/h2-3,5-7,10-15,18,22-23,27H,4,8-9,16-17H2,1H3,(H,28,29)/t18-,22+,23+/m1/s1.

What are the key properties of 2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]acetic acid?

2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]acetic acid has a molecular weight of 387.52 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]acetic acid is sourced from PubChem (CID 59617292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).