ethyl (3S)-1-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]piperidin-1-ium-3-carboxylate

C20H29N2O4+ — CID 8532358

About ethyl (3S)-1-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]piperidin-1-ium-3-carboxylate

ethyl (3S)-1-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]piperidin-1-ium-3-carboxylate (PubChem CID 8532358) has the molecular formula C20H29N2O4+ and a molecular weight of 361.46 g/mol. Its IUPAC name is ethyl (3S)-1-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]piperidin-1-ium-3-carboxylate
• PubChem CID: 8532358
• Molecular Formula: C20H29N2O4+
• Molecular Weight: 361.46 g/mol
• Exact Mass: 361.21
• IUPAC Name: ethyl (3S)-1-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]piperidin-1-ium-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCC[NH+](CC(=O)N[C@@H](Cc2ccccc2)C(C)=O)C1
• InChI: InChI=1S/C20H28N2O4/c1-3-26-20(25)17-10-7-11-22(13-17)14-19(24)21-18(15(2)23)12-16-8-5-4-6-9-16/h4-6,8-9,17-18H,3,7,10-14H2,1-2H3,(H,21,24)/p+1/t17-,18-/m0/s1
• InChIKey: YISACSMWIHLRKJ-ROUUACIJSA-O
• XLogP: 0.16
• TPSA: 76.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.46
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]piperidin-1-ium-3-carboxylate?

The IUPAC name of ethyl (3S)-1-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]piperidin-1-ium-3-carboxylate (CID 8532358) is ethyl (3S)-1-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]piperidin-1-ium-3-carboxylate.

What is the SMILES notation for ethyl (3S)-1-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]piperidin-1-ium-3-carboxylate?

The canonical SMILES for ethyl (3S)-1-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+](CC(=O)N[C@@H](Cc2ccccc2)C(C)=O)C1.

What is the InChIKey of ethyl (3S)-1-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]piperidin-1-ium-3-carboxylate?

The InChIKey is YISACSMWIHLRKJ-ROUUACIJSA-O. The full InChI is InChI=1S/C20H28N2O4/c1-3-26-20(25)17-10-7-11-22(13-17)14-19(24)21-18(15(2)23)12-16-8-5-4-6-9-16/h4-6,8-9,17-18H,3,7,10-14H2,1-2H3,(H,21,24)/p+1/t17-,18-/m0/s1.

What are the key properties of ethyl (3S)-1-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]piperidin-1-ium-3-carboxylate?

ethyl (3S)-1-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]piperidin-1-ium-3-carboxylate has a molecular weight of 361.46 g/mol, XLogP of 0.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 8532358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).