benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methylphenyl)carbamoyl]phenyl]acetate

C28H24ClN3O4 — CID 139506970

About benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methylphenyl)carbamoyl]phenyl]acetate

benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methylphenyl)carbamoyl]phenyl]acetate (PubChem CID 139506970) has the molecular formula C28H24ClN3O4 and a molecular weight of 501.97 g/mol. Its IUPAC name is benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methylphenyl)carbamoyl]phenyl]acetate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methylphenyl)carbamoyl]phenyl]acetate
• PubChem CID: 139506970
• Molecular Formula: C28H24ClN3O4
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.15
• IUPAC Name: benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methylphenyl)carbamoyl]phenyl]acetate
• SMILES: Cc1cccc(NC(=O)c2cccc([C@@H](Oc3cc(Cl)cnc3N)C(=O)OCc3ccccc3)c2)c1
• InChI: InChI=1S/C28H24ClN3O4/c1-18-7-5-12-23(13-18)32-27(33)21-11-6-10-20(14-21)25(36-24-15-22(29)16-31-26(24)30)28(34)35-17-19-8-3-2-4-9-19/h2-16,25H,17H2,1H3,(H2,30,31)(H,32,33)/t25-/m1/s1
• InChIKey: KYDWGHAOBWDYPE-RUZDIDTESA-N
• XLogP: 5.74
• TPSA: 103.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methylphenyl)carbamoyl]phenyl]acetate?

The IUPAC name of benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methylphenyl)carbamoyl]phenyl]acetate (CID 139506970) is benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methylphenyl)carbamoyl]phenyl]acetate.

What is the SMILES notation for benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methylphenyl)carbamoyl]phenyl]acetate?

The canonical SMILES for benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methylphenyl)carbamoyl]phenyl]acetate is Cc1cccc(NC(=O)c2cccc([C@@H](Oc3cc(Cl)cnc3N)C(=O)OCc3ccccc3)c2)c1.

What is the InChIKey of benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methylphenyl)carbamoyl]phenyl]acetate?

The InChIKey is KYDWGHAOBWDYPE-RUZDIDTESA-N. The full InChI is InChI=1S/C28H24ClN3O4/c1-18-7-5-12-23(13-18)32-27(33)21-11-6-10-20(14-21)25(36-24-15-22(29)16-31-26(24)30)28(34)35-17-19-8-3-2-4-9-19/h2-16,25H,17H2,1H3,(H2,30,31)(H,32,33)/t25-/m1/s1.

What are the key properties of benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methylphenyl)carbamoyl]phenyl]acetate?

benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methylphenyl)carbamoyl]phenyl]acetate has a molecular weight of 501.97 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[(2-amino-5-chloro-3-pyridinyl)oxy]-2-[3-[(3-methylphenyl)carbamoyl]phenyl]acetate is sourced from PubChem (CID 139506970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).