2-[[7-[(2-chloro-3-phenylphenyl)methoxy]-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid

C30H27ClN4O8S — CID 175349850

About 2-[[7-[(2-chloro-3-phenylphenyl)methoxy]-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid

2-[[7-[(2-chloro-3-phenylphenyl)methoxy]-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid (PubChem CID 175349850) has the molecular formula C30H27ClN4O8S and a molecular weight of 639.09 g/mol. Its IUPAC name is 2-[[7-[(2-chloro-3-phenylphenyl)methoxy]-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[7-[(2-chloro-3-phenylphenyl)methoxy]-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 175349850
• Molecular Formula: C30H27ClN4O8S
• Molecular Weight: 639.09 g/mol
• Exact Mass: 638.12
• IUPAC Name: 2-[[7-[(2-chloro-3-phenylphenyl)methoxy]-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid
• SMILES: CS(=O)(=O)c1cncc(COc2cc(OCc3cccc(-c4ccccc4)c3Cl)c3nonc3c2CNC(CO)C(=O)O)c1
• InChI: InChI=1S/C30H27ClN4O8S/c1-44(39,40)21-10-18(12-32-13-21)16-41-25-11-26(29-28(34-43-35-29)23(25)14-33-24(15-36)30(37)38)42-17-20-8-5-9-22(27(20)31)19-6-3-2-4-7-19/h2-13,24,33,36H,14-17H2,1H3,(H,37,38)
• InChIKey: IXWMHMHYMRYPJE-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 173.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.09
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(2-chloro-3-phenylphenyl)methoxy]-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[7-[(2-chloro-3-phenylphenyl)methoxy]-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid (CID 175349850) is 2-[[7-[(2-chloro-3-phenylphenyl)methoxy]-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[7-[(2-chloro-3-phenylphenyl)methoxy]-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[7-[(2-chloro-3-phenylphenyl)methoxy]-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid is CS(=O)(=O)c1cncc(COc2cc(OCc3cccc(-c4ccccc4)c3Cl)c3nonc3c2CNC(CO)C(=O)O)c1.

What is the InChIKey of 2-[[7-[(2-chloro-3-phenylphenyl)methoxy]-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is IXWMHMHYMRYPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O8S/c1-44(39,40)21-10-18(12-32-13-21)16-41-25-11-26(29-28(34-43-35-29)23(25)14-33-24(15-36)30(37)38)42-17-20-8-5-9-22(27(20)31)19-6-3-2-4-7-19/h2-13,24,33,36H,14-17H2,1H3,(H,37,38).

What are the key properties of 2-[[7-[(2-chloro-3-phenylphenyl)methoxy]-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid?

2-[[7-[(2-chloro-3-phenylphenyl)methoxy]-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 639.09 g/mol, XLogP of 4.03, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[(2-chloro-3-phenylphenyl)methoxy]-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175349850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).