(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]octanoic acid

C28H36N4O4 — CID 135756426

About (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]octanoic acid

(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]octanoic acid (PubChem CID 135756426) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]octanoic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]octanoic acid
• PubChem CID: 135756426
• Molecular Formula: C28H36N4O4
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.27
• IUPAC Name: (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]octanoic acid
• SMILES: CCCCC(C[C@H](CCc1ccc(-c2ccc(-c3nn[nH]n3)cc2)cc1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H36N4O4/c1-5-6-7-24(27(35)36-28(2,3)4)18-23(26(33)34)13-10-19-8-11-20(12-9-19)21-14-16-22(17-15-21)25-29-31-32-30-25/h8-9,11-12,14-17,23-24H,5-7,10,13,18H2,1-4H3,(H,33,34)(H,29,30,31,32)/t23-,24?/m0/s1
• InChIKey: ORODLEVMIWIAHN-UXMRNZNESA-N
• XLogP: 5.71
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]octanoic acid?

The IUPAC name of (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]octanoic acid (CID 135756426) is (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]octanoic acid.

What is the SMILES notation for (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]octanoic acid?

The canonical SMILES for (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]octanoic acid is CCCCC(C[C@H](CCc1ccc(-c2ccc(-c3nn[nH]n3)cc2)cc1)C(=O)O)C(=O)OC(C)(C)C.

What is the InChIKey of (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]octanoic acid?

The InChIKey is ORODLEVMIWIAHN-UXMRNZNESA-N. The full InChI is InChI=1S/C28H36N4O4/c1-5-6-7-24(27(35)36-28(2,3)4)18-23(26(33)34)13-10-19-8-11-20(12-9-19)21-14-16-22(17-15-21)25-29-31-32-30-25/h8-9,11-12,14-17,23-24H,5-7,10,13,18H2,1-4H3,(H,33,34)(H,29,30,31,32)/t23-,24?/m0/s1.

What are the key properties of (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]octanoic acid?

(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]octanoic acid has a molecular weight of 492.62 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]octanoic acid is sourced from PubChem (CID 135756426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).