(2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;ethane

C29H34ClNO7 — CID 144947400

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

(2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;ethane (PubChem CID 144947400) has the molecular formula C29H34ClNO7 and a molecular weight of 544.04 g/mol. Its IUPAC name is (2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;ethane.

Molecular Properties

• Compound Name: (2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;ethane
• PubChem CID: 144947400
• Molecular Formula: C29H34ClNO7
• Molecular Weight: 544.04 g/mol
• Exact Mass: 543.20
• IUPAC Name: (2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;ethane
• SMILES: CC.Cc1c(COc2cc(O)c(CN[C@](C)(CO)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H28ClNO7.C2H6/c1-16-18(4-3-5-20(16)17-6-7-23-25(11-17)35-9-8-34-23)14-36-24-12-22(31)19(10-21(24)28)13-29-27(2,15-30)26(32)33;1-2/h3-7,10-12,29-31H,8-9,13-15H2,1-2H3,(H,32,33);1-2H3/t27-;/m1./s1
• InChIKey: KIRLXJBZBIFPFY-HZPIKELBSA-N
• XLogP: 5.32
• TPSA: 117.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.04
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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-hydroxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;ethane?

The IUPAC name of (2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;ethane (CID 144947400) is (2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;ethane.

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

The canonical SMILES for (2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;ethane is CC.Cc1c(COc2cc(O)c(CN[C@](C)(CO)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.

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

The InChIKey is KIRLXJBZBIFPFY-HZPIKELBSA-N. The full InChI is InChI=1S/C27H28ClNO7.C2H6/c1-16-18(4-3-5-20(16)17-6-7-23-25(11-17)35-9-8-34-23)14-36-24-12-22(31)19(10-21(24)28)13-29-27(2,15-30)26(32)33;1-2/h3-7,10-12,29-31H,8-9,13-15H2,1-2H3,(H,32,33);1-2H3/t27-;/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-hydroxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;ethane?

(2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;ethane has a molecular weight of 544.04 g/mol, XLogP of 5.32, 9 rotatable bonds, 4 hydrogen bond donors, and 7 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-hydroxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;ethane is sourced from PubChem (CID 144947400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).