2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate

C16H26Cl3N3O6 — CID 118175724

About 2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate

2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate (PubChem CID 118175724) has the molecular formula C16H26Cl3N3O6 and a molecular weight of 462.76 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate
• PubChem CID: 118175724
• Molecular Formula: C16H26Cl3N3O6
• Molecular Weight: 462.76 g/mol
• Exact Mass: 461.09
• IUPAC Name: 2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate
• SMILES: COCC(NC(=O)[C@@H](O)C(C)C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
• InChI: InChI=1S/C16H26Cl3N3O6/c1-9(2)12(23)13(24)20-11(7-27-3)14(25)22-6-4-5-10(21-22)15(26)28-8-16(17,18)19/h9-12,21,23H,4-8H2,1-3H3,(H,20,24)/t10-,11?,12-/m0/s1
• InChIKey: CYWOXQVOTUJMJJ-PRWSFJOGSA-N
• XLogP: 0.54
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.76
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate (CID 118175724) is 2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate is COCC(NC(=O)[C@@H](O)C(C)C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.

What is the InChIKey of 2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate?

The InChIKey is CYWOXQVOTUJMJJ-PRWSFJOGSA-N. The full InChI is InChI=1S/C16H26Cl3N3O6/c1-9(2)12(23)13(24)20-11(7-27-3)14(25)22-6-4-5-10(21-22)15(26)28-8-16(17,18)19/h9-12,21,23H,4-8H2,1-3H3,(H,20,24)/t10-,11?,12-/m0/s1.

What are the key properties of 2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate?

2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate has a molecular weight of 462.76 g/mol, XLogP of 0.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 118175724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).