(2R)-2-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C34H31ClN2O7 — CID 118434769

About (2R)-2-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

(2R)-2-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 118434769) has the molecular formula C34H31ClN2O7 and a molecular weight of 615.08 g/mol. Its IUPAC name is (2R)-2-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 118434769
• Molecular Formula: C34H31ClN2O7
• Molecular Weight: 615.08 g/mol
• Exact Mass: 614.18
• IUPAC Name: (2R)-2-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2Cl)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C34H31ClN2O7/c1-21-26(6-3-7-27(21)24-8-10-29-31(15-24)42-13-12-41-29)20-43-30-11-9-25(17-37-28(18-38)34(39)40)33(32(30)35)44-19-23-5-2-4-22(14-23)16-36/h2-11,14-15,28,37-38H,12-13,17-20H2,1H3,(H,39,40)/t28-/m1/s1
• InChIKey: RHYSPVUVXCZVIV-MUUNZHRXSA-N
• XLogP: 5.65
• TPSA: 130.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.08
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 118434769) is (2R)-2-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

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

The canonical SMILES for (2R)-2-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2Cl)cccc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of (2R)-2-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is RHYSPVUVXCZVIV-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H31ClN2O7/c1-21-26(6-3-7-27(21)24-8-10-29-31(15-24)42-13-12-41-29)20-43-30-11-9-25(17-37-28(18-38)34(39)40)33(32(30)35)44-19-23-5-2-4-22(14-23)16-36/h2-11,14-15,28,37-38H,12-13,17-20H2,1H3,(H,39,40)/t28-/m1/s1.

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

(2R)-2-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 615.08 g/mol, XLogP of 5.65, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 118434769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).