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

C17H21ClN4O4 — CID 172543486

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

(2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 172543486) has the molecular formula C17H21ClN4O4 and a molecular weight of 380.83 g/mol. Its IUPAC name is (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 172543486
• Molecular Formula: C17H21ClN4O4
• Molecular Weight: 380.83 g/mol
• Exact Mass: 380.13
• IUPAC Name: (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: Cn1cc(-c2ncc(Cl)cc2C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cn1
• InChI: InChI=1S/C17H21ClN4O4/c1-17(2,3)26-16(25)21-13(15(23)24)6-10-5-12(18)8-19-14(10)11-7-20-22(4)9-11/h5,7-9,13H,6H2,1-4H3,(H,21,25)(H,23,24)/t13-/m0/s1
• InChIKey: GVJGPAZTFKZOAN-ZDUSSCGKSA-N
• XLogP: 2.66
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.83
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 172543486) is (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-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)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cn1cc(-c2ncc(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)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is GVJGPAZTFKZOAN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21ClN4O4/c1-17(2,3)26-16(25)21-13(15(23)24)6-10-5-12(18)8-19-14(10)11-7-20-22(4)9-11/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)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 380.83 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 172543486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).