(2S,3R)-3-cyclopropyl-2-methyl-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid

C26H37NO5 — CID 170654468

About (2S,3R)-3-cyclopropyl-2-methyl-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid

(2S,3R)-3-cyclopropyl-2-methyl-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (PubChem CID 170654468) has the molecular formula C26H37NO5 and a molecular weight of 443.58 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-2-methyl-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-cyclopropyl-2-methyl-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
• PubChem CID: 170654468
• Molecular Formula: C26H37NO5
• Molecular Weight: 443.58 g/mol
• Exact Mass: 443.27
• IUPAC Name: (2S,3R)-3-cyclopropyl-2-methyl-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
• SMILES: C[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC(C1CCN(C(=O)OC(C)(C)C)CC1)CC2)C1CC1
• InChI: InChI=1S/C26H37NO5/c1-16(24(28)29)23(19-6-7-19)20-8-5-17-9-10-21(31-22(17)15-20)18-11-13-27(14-12-18)25(30)32-26(2,3)4/h5,8,15-16,18-19,21,23H,6-7,9-14H2,1-4H3,(H,28,29)/t16-,21?,23-/m0/s1
• InChIKey: QZYGGLNSWIWZHX-NFGFVTGESA-N
• XLogP: 5.24
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.58
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-2-methyl-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?

The IUPAC name of (2S,3R)-3-cyclopropyl-2-methyl-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (CID 170654468) is (2S,3R)-3-cyclopropyl-2-methyl-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.

What is the SMILES notation for (2S,3R)-3-cyclopropyl-2-methyl-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?

The canonical SMILES for (2S,3R)-3-cyclopropyl-2-methyl-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is C[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC(C1CCN(C(=O)OC(C)(C)C)CC1)CC2)C1CC1.

What is the InChIKey of (2S,3R)-3-cyclopropyl-2-methyl-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?

The InChIKey is QZYGGLNSWIWZHX-NFGFVTGESA-N. The full InChI is InChI=1S/C26H37NO5/c1-16(24(28)29)23(19-6-7-19)20-8-5-17-9-10-21(31-22(17)15-20)18-11-13-27(14-12-18)25(30)32-26(2,3)4/h5,8,15-16,18-19,21,23H,6-7,9-14H2,1-4H3,(H,28,29)/t16-,21?,23-/m0/s1.

What are the key properties of (2S,3R)-3-cyclopropyl-2-methyl-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?

(2S,3R)-3-cyclopropyl-2-methyl-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid has a molecular weight of 443.58 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-cyclopropyl-2-methyl-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is sourced from PubChem (CID 170654468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).