2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]-2-phenylacetic acid

C31H31NO3 — CID 59617228

About 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]-2-phenylacetic acid

2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]-2-phenylacetic acid (PubChem CID 59617228) has the molecular formula C31H31NO3 and a molecular weight of 465.59 g/mol. Its IUPAC name is 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]-2-phenylacetic acid
• PubChem CID: 59617228
• Molecular Formula: C31H31NO3
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.23
• IUPAC Name: 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]-2-phenylacetic acid
• SMILES: C[C@@H](N[C@H]1CC[C@@H](c2ccc(OC(C(=O)O)c3ccccc3)cc2)C1)c1cccc2ccccc12
• InChI: InChI=1S/C31H31NO3/c1-21(28-13-7-11-23-8-5-6-12-29(23)28)32-26-17-14-25(20-26)22-15-18-27(19-16-22)35-30(31(33)34)24-9-3-2-4-10-24/h2-13,15-16,18-19,21,25-26,30,32H,14,17,20H2,1H3,(H,33,34)/t21-,25-,26+,30?/m1/s1
• InChIKey: BPRMFZIYFUIRMK-BBDPTZCPSA-N
• XLogP: 7.03
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]-2-phenylacetic acid?

The IUPAC name of 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]-2-phenylacetic acid (CID 59617228) is 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]-2-phenylacetic acid.

What is the SMILES notation for 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]-2-phenylacetic acid?

The canonical SMILES for 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]-2-phenylacetic acid is C[C@@H](N[C@H]1CC[C@@H](c2ccc(OC(C(=O)O)c3ccccc3)cc2)C1)c1cccc2ccccc12.

What is the InChIKey of 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]-2-phenylacetic acid?

The InChIKey is BPRMFZIYFUIRMK-BBDPTZCPSA-N. The full InChI is InChI=1S/C31H31NO3/c1-21(28-13-7-11-23-8-5-6-12-29(23)28)32-26-17-14-25(20-26)22-15-18-27(19-16-22)35-30(31(33)34)24-9-3-2-4-10-24/h2-13,15-16,18-19,21,25-26,30,32H,14,17,20H2,1H3,(H,33,34)/t21-,25-,26+,30?/m1/s1.

What are the key properties of 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]-2-phenylacetic acid?

2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]-2-phenylacetic acid has a molecular weight of 465.59 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]-2-phenylacetic acid is sourced from PubChem (CID 59617228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).