2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropanoic acid

C33H29ClN4O5 — CID 162642992

About 2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropanoic acid

2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropanoic acid (PubChem CID 162642992) has the molecular formula C33H29ClN4O5 and a molecular weight of 597.07 g/mol. Its IUPAC name is 2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropanoic acid
• PubChem CID: 162642992
• Molecular Formula: C33H29ClN4O5
• Molecular Weight: 597.07 g/mol
• Exact Mass: 596.18
• IUPAC Name: 2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(C)C(=O)O)cc2Cl)cccc1-c1ccc2ocnc2c1
• InChI: InChI=1S/C33H29ClN4O5/c1-20-24(5-4-6-26(20)23-7-8-29-28(11-23)37-19-43-29)18-42-31-12-30(41-17-22-9-21(13-35)14-36-15-22)25(10-27(31)34)16-38-33(2,3)32(39)40/h4-12,14-15,19,38H,16-18H2,1-3H3,(H,39,40)
• InChIKey: BEDGSTJJLFBODS-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 130.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.07
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropanoic acid?

The IUPAC name of 2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropanoic acid (CID 162642992) is 2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropanoic acid?

The canonical SMILES for 2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(C)C(=O)O)cc2Cl)cccc1-c1ccc2ocnc2c1.

What is the InChIKey of 2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropanoic acid?

The InChIKey is BEDGSTJJLFBODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN4O5/c1-20-24(5-4-6-26(20)23-7-8-29-28(11-23)37-19-43-29)18-42-31-12-30(41-17-22-9-21(13-35)14-36-15-22)25(10-27(31)34)16-38-33(2,3)32(39)40/h4-12,14-15,19,38H,16-18H2,1-3H3,(H,39,40).

What are the key properties of 2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropanoic acid?

2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropanoic acid has a molecular weight of 597.07 g/mol, XLogP of 6.83, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-(1,3-benzoxazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 162642992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).