(2S)-3-(7-cyanonaphthalen-2-yl)-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid

C29H30N2O5 — CID 22944148

About (2S)-3-(7-cyanonaphthalen-2-yl)-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid

(2S)-3-(7-cyanonaphthalen-2-yl)-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid (PubChem CID 22944148) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is (2S)-3-(7-cyanonaphthalen-2-yl)-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(7-cyanonaphthalen-2-yl)-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid
• PubChem CID: 22944148
• Molecular Formula: C29H30N2O5
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.22
• IUPAC Name: (2S)-3-(7-cyanonaphthalen-2-yl)-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc([C@H](Cc3ccc4ccc(C#N)cc4c3)C(=O)O)cc2)C1
• InChI: InChI=1S/C29H30N2O5/c1-29(2,3)36-28(34)31-13-12-25(18-31)35-24-10-8-22(9-11-24)26(27(32)33)16-19-4-6-21-7-5-20(17-30)15-23(21)14-19/h4-11,14-15,25-26H,12-13,16,18H2,1-3H3,(H,32,33)/t25-,26-/m0/s1
• InChIKey: BIQUKXFTFAXSDR-UIOOFZCWSA-N
• XLogP: 5.51
• TPSA: 99.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(7-cyanonaphthalen-2-yl)-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid?

The IUPAC name of (2S)-3-(7-cyanonaphthalen-2-yl)-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid (CID 22944148) is (2S)-3-(7-cyanonaphthalen-2-yl)-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid.

What is the SMILES notation for (2S)-3-(7-cyanonaphthalen-2-yl)-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid?

The canonical SMILES for (2S)-3-(7-cyanonaphthalen-2-yl)-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid is CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc([C@H](Cc3ccc4ccc(C#N)cc4c3)C(=O)O)cc2)C1.

What is the InChIKey of (2S)-3-(7-cyanonaphthalen-2-yl)-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid?

The InChIKey is BIQUKXFTFAXSDR-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-29(2,3)36-28(34)31-13-12-25(18-31)35-24-10-8-22(9-11-24)26(27(32)33)16-19-4-6-21-7-5-20(17-30)15-23(21)14-19/h4-11,14-15,25-26H,12-13,16,18H2,1-3H3,(H,32,33)/t25-,26-/m0/s1.

What are the key properties of (2S)-3-(7-cyanonaphthalen-2-yl)-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid?

(2S)-3-(7-cyanonaphthalen-2-yl)-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid has a molecular weight of 486.57 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(7-cyanonaphthalen-2-yl)-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 22944148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).