(2S)-2-amino-3-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]propanoic acid

C22H21N5O3 — CID 167429921

About (2S)-2-amino-3-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]propanoic acid

(2S)-2-amino-3-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]propanoic acid (PubChem CID 167429921) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is (2S)-2-amino-3-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]propanoic acid
• PubChem CID: 167429921
• Molecular Formula: C22H21N5O3
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.16
• IUPAC Name: (2S)-2-amino-3-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]propanoic acid
• SMILES: Cn1nc(C2CC2)cc1Oc1cc(C#N)ccc1-c1ccc(C[C@H](N)C(=O)O)cn1
• InChI: InChI=1S/C22H21N5O3/c1-27-21(10-19(26-27)15-4-5-15)30-20-9-13(11-23)2-6-16(20)18-7-3-14(12-25-18)8-17(24)22(28)29/h2-3,6-7,9-10,12,15,17H,4-5,8,24H2,1H3,(H,28,29)/t17-/m0/s1
• InChIKey: SNUWKABQYHKSCQ-KRWDZBQOSA-N
• XLogP: 2.98
• TPSA: 127.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]propanoic acid (CID 167429921) is (2S)-2-amino-3-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]propanoic acid is Cn1nc(C2CC2)cc1Oc1cc(C#N)ccc1-c1ccc(C[C@H](N)C(=O)O)cn1.

What is the InChIKey of (2S)-2-amino-3-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]propanoic acid?

The InChIKey is SNUWKABQYHKSCQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-27-21(10-19(26-27)15-4-5-15)30-20-9-13(11-23)2-6-16(20)18-7-3-14(12-25-18)8-17(24)22(28)29/h2-3,6-7,9-10,12,15,17H,4-5,8,24H2,1H3,(H,28,29)/t17-/m0/s1.

What are the key properties of (2S)-2-amino-3-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]propanoic acid?

(2S)-2-amino-3-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]propanoic acid has a molecular weight of 403.44 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 167429921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).