sodium (2S,3S)-3-[[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate

C22H30N3NaO6 — CID 23696832

About sodium (2S,3S)-3-[[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate

sodium (2S,3S)-3-[[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate (PubChem CID 23696832) has the molecular formula C22H30N3NaO6 and a molecular weight of 455.49 g/mol. Its IUPAC name is sodium (2S,3S)-3-[[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2S,3S)-3-[[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
• PubChem CID: 23696832
• Molecular Formula: C22H30N3NaO6
• Molecular Weight: 455.49 g/mol
• Exact Mass: 455.20
• IUPAC Name: sodium (2S,3S)-3-[[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
• SMILES: COc1ccc(CN2CCN(C(=O)[C@H](CC(C)C)NC(=O)[C@H]3O[C@@H]3C(=O)[O-])CC2)cc1.[Na+]
• InChI: InChI=1S/C22H31N3O6.Na/c1-14(2)12-17(23-20(26)18-19(31-18)22(28)29)21(27)25-10-8-24(9-11-25)13-15-4-6-16(30-3)7-5-15;/h4-7,14,17-19H,8-13H2,1-3H3,(H,23,26)(H,28,29);/q;+1/p-1/t17-,18-,19-;/m0./s1
• InChIKey: GDNPXTDYAFYTJB-YOTVLOEGSA-M
• XLogP: -3.61
• TPSA: 114.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.49
LogP ≤ 5	-3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S)-3-[[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?

The IUPAC name of sodium (2S,3S)-3-[[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate (CID 23696832) is sodium (2S,3S)-3-[[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate.

What is the SMILES notation for sodium (2S,3S)-3-[[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?

The canonical SMILES for sodium (2S,3S)-3-[[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate is COc1ccc(CN2CCN(C(=O)[C@H](CC(C)C)NC(=O)[C@H]3O[C@@H]3C(=O)[O-])CC2)cc1.[Na+].

What is the InChIKey of sodium (2S,3S)-3-[[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?

The InChIKey is GDNPXTDYAFYTJB-YOTVLOEGSA-M. The full InChI is InChI=1S/C22H31N3O6.Na/c1-14(2)12-17(23-20(26)18-19(31-18)22(28)29)21(27)25-10-8-24(9-11-25)13-15-4-6-16(30-3)7-5-15;/h4-7,14,17-19H,8-13H2,1-3H3,(H,23,26)(H,28,29);/q;+1/p-1/t17-,18-,19-;/m0./s1.

What are the key properties of sodium (2S,3S)-3-[[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?

sodium (2S,3S)-3-[[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate has a molecular weight of 455.49 g/mol, XLogP of -3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,3S)-3-[[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 23696832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).