(2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)oxy-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C₁₇H₂₁ClN₄O₅ — CID 172543505

About (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)oxy-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)oxy-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 172543505) has the molecular formula C₁₇H₂₁ClN₄O₅ and a molecular weight of 396.83 g/mol. Its IUPAC name is (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)oxy-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)oxy-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 172543505
• Molecular Formula: C₁₇H₂₁ClN₄O₅
• Molecular Weight: 396.83 g/mol
• Exact Mass: 396.12
• IUPAC Name: (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)oxy-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: Cn1cc(Oc2ncc(Cl)cc2C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cn1
• InChI: InChI=1S/C17H21ClN4O5/c1-17(2,3)27-16(25)21-13(15(23)24)6-10-5-11(18)7-19-14(10)26-12-8-20-22(4)9-12/h5,7-9,13H,6H2,1-4H3,(H,21,25)(H,23,24)/t13-/m0/s1
• InChIKey: BOZOEYHZQPUYCQ-ZDUSSCGKSA-N
• XLogP: 2.78
• TPSA: 115.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.83
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)oxy-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)oxy-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 172543505) is (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)oxy-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)oxy-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)oxy-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cn1cc(Oc2ncc(Cl)cc2C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cn1.

What is the InChIKey of (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)oxy-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is BOZOEYHZQPUYCQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21ClN4O5/c1-17(2,3)27-16(25)21-13(15(23)24)6-10-5-11(18)7-19-14(10)26-12-8-20-22(4)9-12/h5,7-9,13H,6H2,1-4H3,(H,21,25)(H,23,24)/t13-/m0/s1.

What are the key properties of (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)oxy-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)oxy-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 396.83 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)oxy-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 172543505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172543505 — identifiers, structure, computed properties (public domain)

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