(3R)-3-[4-benzylsulfanyl-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]piperidine-1-carboxylic acid

C25H32N2O5S — CID 174219444

About (3R)-3-[4-benzylsulfanyl-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]piperidine-1-carboxylic acid

(3R)-3-[4-benzylsulfanyl-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]piperidine-1-carboxylic acid (PubChem CID 174219444) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is (3R)-3-[4-benzylsulfanyl-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[4-benzylsulfanyl-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]piperidine-1-carboxylic acid
• PubChem CID: 174219444
• Molecular Formula: C25H32N2O5S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.20
• IUPAC Name: (3R)-3-[4-benzylsulfanyl-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]piperidine-1-carboxylic acid
• SMILES: COc1cc(N(C(=O)OC(C)(C)C)[C@@H]2CCCN(C(=O)O)C2)ccc1SCc1ccccc1
• InChI: InChI=1S/C25H32N2O5S/c1-25(2,3)32-24(30)27(20-11-8-14-26(16-20)23(28)29)19-12-13-22(21(15-19)31-4)33-17-18-9-6-5-7-10-18/h5-7,9-10,12-13,15,20H,8,11,14,16-17H2,1-4H3,(H,28,29)/t20-/m1/s1
• InChIKey: ORFGLQKBZITTKF-HXUWFJFHSA-N
• XLogP: 5.87
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-benzylsulfanyl-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]piperidine-1-carboxylic acid?

The IUPAC name of (3R)-3-[4-benzylsulfanyl-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]piperidine-1-carboxylic acid (CID 174219444) is (3R)-3-[4-benzylsulfanyl-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]piperidine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-[4-benzylsulfanyl-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]piperidine-1-carboxylic acid?

The canonical SMILES for (3R)-3-[4-benzylsulfanyl-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]piperidine-1-carboxylic acid is COc1cc(N(C(=O)OC(C)(C)C)[C@@H]2CCCN(C(=O)O)C2)ccc1SCc1ccccc1.

What is the InChIKey of (3R)-3-[4-benzylsulfanyl-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]piperidine-1-carboxylic acid?

The InChIKey is ORFGLQKBZITTKF-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-25(2,3)32-24(30)27(20-11-8-14-26(16-20)23(28)29)19-12-13-22(21(15-19)31-4)33-17-18-9-6-5-7-10-18/h5-7,9-10,12-13,15,20H,8,11,14,16-17H2,1-4H3,(H,28,29)/t20-/m1/s1.

What are the key properties of (3R)-3-[4-benzylsulfanyl-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]piperidine-1-carboxylic acid?

(3R)-3-[4-benzylsulfanyl-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]piperidine-1-carboxylic acid has a molecular weight of 472.61 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-benzylsulfanyl-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]piperidine-1-carboxylic acid is sourced from PubChem (CID 174219444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).