Methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate

C₂₂H₂₄ClN₃O₄ — CID 164588581

About Methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate

Methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate (PubChem CID 164588581) has the molecular formula C₂₂H₂₄ClN₃O₄ and a molecular weight of 429.90 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: Methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate
• PubChem CID: 164588581
• Molecular Formula: C₂₂H₂₄ClN₃O₄
• Molecular Weight: 429.90 g/mol
• Exact Mass: 429.15
• IUPAC Name: methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate
• SMILES: COC(=O)[C@@H](N)Cc1ccc(-n2c(=O)n(C3CCOCC3)c3cccc(Cl)c32)cc1
• InChI: InChI=1S/C22H24ClN3O4/c1-29-21(27)18(24)13-14-5-7-15(8-6-14)26-20-17(23)3-2-4-19(20)25(22(26)28)16-9-11-30-12-10-16/h2-8,16,18H,9-13,24H2,1H3/t18-/m0/s1
• InChIKey: KTSUVAPYSTYEKF-SFHVURJKSA-N
• XLogP: 2.84
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.90
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate?

The IUPAC name of Methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate (CID 164588581) is methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate.

What is the SMILES notation for Methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate?

The canonical SMILES for Methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(-n2c(=O)n(C3CCOCC3)c3cccc(Cl)c32)cc1.

What is the InChIKey of Methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate?

The InChIKey is KTSUVAPYSTYEKF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-29-21(27)18(24)13-14-5-7-15(8-6-14)26-20-17(23)3-2-4-19(20)25(22(26)28)16-9-11-30-12-10-16/h2-8,16,18H,9-13,24H2,1H3/t18-/m0/s1.

What are the key properties of Methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate?

Methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate has a molecular weight of 429.90 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate is sourced from PubChem (CID 164588581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164588581 — identifiers, structure, computed properties (public domain)

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