[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate

C₁₈H₁₈ClN₃O₅ — CID 7882361

About [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate

[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate (PubChem CID 7882361) has the molecular formula C₁₈H₁₈ClN₃O₅ and a molecular weight of 391.81 g/mol. Its IUPAC name is [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate.

Molecular Properties

• Compound Name: [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
• PubChem CID: 7882361
• Molecular Formula: C₁₈H₁₈ClN₃O₅
• Molecular Weight: 391.81 g/mol
• Exact Mass: 391.09
• IUPAC Name: [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
• SMILES: COc1cccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cn2)c1
• InChI: InChI=1S/C18H18ClN3O5/c1-11(17(24)22-15-7-6-13(19)9-20-15)27-16(23)10-21-18(25)12-4-3-5-14(8-12)26-2/h3-9,11H,10H2,1-2H3,(H,21,25)(H,20,22,24)/t11-/m0/s1
• InChIKey: DLIIXOJGLXQGNH-NSHDSACASA-N
• XLogP: 2.04
• TPSA: 106.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.81
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate?

The IUPAC name of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate (CID 7882361) is [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate.

What is the SMILES notation for [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate?

The canonical SMILES for [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate is COc1cccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cn2)c1.

What is the InChIKey of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate?

The InChIKey is DLIIXOJGLXQGNH-NSHDSACASA-N. The full InChI is InChI=1S/C18H18ClN3O5/c1-11(17(24)22-15-7-6-13(19)9-20-15)27-16(23)10-21-18(25)12-4-3-5-14(8-12)26-2/h3-9,11H,10H2,1-2H3,(H,21,25)(H,20,22,24)/t11-/m0/s1.

What are the key properties of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate?

[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate has a molecular weight of 391.81 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate is sourced from PubChem (CID 7882361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7882361 — identifiers, structure, computed properties (public domain)

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