(2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C36H43ClN2O10 — CID 166471481

About (2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

(2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 166471481) has the molecular formula C36H43ClN2O10 and a molecular weight of 699.20 g/mol. Its IUPAC name is (2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 166471481
• Molecular Formula: C36H43ClN2O10
• Molecular Weight: 699.20 g/mol
• Exact Mass: 698.26
• IUPAC Name: (2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: COC(=O)C1(O)CCN(CCOc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C)c(Cl)cc2CN[C@](C)(CO)C(=O)O)CC1
• InChI: InChI=1S/C36H43ClN2O10/c1-23-25(5-4-6-27(23)24-7-8-29-32(18-24)48-16-15-47-29)21-49-31-19-30(26(17-28(31)37)20-38-35(2,22-40)33(41)42)46-14-13-39-11-9-36(44,10-12-39)34(43)45-3/h4-8,17-19,38,40,44H,9-16,20-22H2,1-3H3,(H,41,42)/t35-/m1/s1
• InChIKey: ARQSQVKJCQOCKL-PGUFJCEWSA-N
• XLogP: 3.97
• TPSA: 156.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.20
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 166471481) is (2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is COC(=O)C1(O)CCN(CCOc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C)c(Cl)cc2CN[C@](C)(CO)C(=O)O)CC1.

What is the InChIKey of (2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is ARQSQVKJCQOCKL-PGUFJCEWSA-N. The full InChI is InChI=1S/C36H43ClN2O10/c1-23-25(5-4-6-27(23)24-7-8-29-32(18-24)48-16-15-47-29)21-49-31-19-30(26(17-28(31)37)20-38-35(2,22-40)33(41)42)46-14-13-39-11-9-36(44,10-12-39)34(43)45-3/h4-8,17-19,38,40,44H,9-16,20-22H2,1-3H3,(H,41,42)/t35-/m1/s1.

What are the key properties of (2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

(2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 699.20 g/mol, XLogP of 3.97, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 166471481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).