(2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid

C21H30N4O5 — CID 70094633

About (2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid

(2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 70094633) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is (2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
• PubChem CID: 70094633
• Molecular Formula: C21H30N4O5
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.22
• IUPAC Name: (2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
• SMILES: Cc1cc(C[C@H](NC(=O)[C@@H]2CCCN(C(=O)/C=C/C3CCNCC3)C2)C(=O)O)on1
• InChI: InChI=1S/C21H30N4O5/c1-14-11-17(30-24-14)12-18(21(28)29)23-20(27)16-3-2-10-25(13-16)19(26)5-4-15-6-8-22-9-7-15/h4-5,11,15-16,18,22H,2-3,6-10,12-13H2,1H3,(H,23,27)(H,28,29)/b5-4+/t16-,18+/m1/s1
• InChIKey: APFOBOMBJAZNTO-RPCWLKAMSA-N
• XLogP: 0.89
• TPSA: 124.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid (CID 70094633) is (2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid is Cc1cc(C[C@H](NC(=O)[C@@H]2CCCN(C(=O)/C=C/C3CCNCC3)C2)C(=O)O)on1.

What is the InChIKey of (2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid?

The InChIKey is APFOBOMBJAZNTO-RPCWLKAMSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-14-11-17(30-24-14)12-18(21(28)29)23-20(27)16-3-2-10-25(13-16)19(26)5-4-15-6-8-22-9-7-15/h4-5,11,15-16,18,22H,2-3,6-10,12-13H2,1H3,(H,23,27)(H,28,29)/b5-4+/t16-,18+/m1/s1.

What are the key properties of (2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid?

(2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 418.49 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70094633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).