[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

C20H24N2O5 — CID 7551465

About [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 7551465) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
• PubChem CID: 7551465
• Molecular Formula: C20H24N2O5
• Molecular Weight: 372.42 g/mol
• Exact Mass: 372.17
• IUPAC Name: [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
• SMILES: COCc1c(C(=O)O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)oc2ccccc12
• InChI: InChI=1S/C20H24N2O5/c1-12(2)20(4,11-21)22-18(23)13(3)26-19(24)17-15(10-25-5)14-8-6-7-9-16(14)27-17/h6-9,12-13H,10H2,1-5H3,(H,22,23)/t13-,20-/m1/s1
• InChIKey: FPQIWAHMILUYIV-ZUOKHONESA-N
• XLogP: 3.18
• TPSA: 101.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.42
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

The IUPAC name of [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 7551465) is [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

What is the SMILES notation for [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

The canonical SMILES for [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)oc2ccccc12.

What is the InChIKey of [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

The InChIKey is FPQIWAHMILUYIV-ZUOKHONESA-N. The full InChI is InChI=1S/C20H24N2O5/c1-12(2)20(4,11-21)22-18(23)13(3)26-19(24)17-15(10-25-5)14-8-6-7-9-16(14)27-17/h6-9,12-13H,10H2,1-5H3,(H,22,23)/t13-,20-/m1/s1.

What are the key properties of [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7551465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).