2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C16H26Cl3N3O5 — CID 118175776

IUPAC2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
InChIInChI=1S/C16H26Cl3N3O5/c1-9(20-12(24)11(23)15(2,3)4)13(25)22-7-5-6-10(21-22)14(26)27-8-16(17,18)19/h9-11,21,23H,5-8H2,1-4H3,(H,20,24)/t9-,10-,11+/m0/s1
InChIKeyYUKSZBDASKPZEB-GARJFASQSA-N
MW446.76 g/mol
LogP1.31
Rot. Bonds5

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

2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 118175776) has the molecular formula C16H26Cl3N3O5 and a molecular weight of 446.76 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
PubChem CID118175776
Molecular FormulaC16H26Cl3N3O5
Molecular Weight446.76 g/mol
Exact Mass445.09
IUPAC Name2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
InChIInChI=1S/C16H26Cl3N3O5/c1-9(20-12(24)11(23)15(2,3)4)13(25)22-7-5-6-10(21-22)14(26)27-8-16(17,18)19/h9-11,21,23H,5-8H2,1-4H3,(H,20,24)/t9-,10-,11+/m0/s1
InChIKeyYUKSZBDASKPZEB-GARJFASQSA-N
XLogP1.31
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.76
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 122448940
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 86706028
2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate
CID 123712065
2,2,2-trichloroethyl (3S)-1-[(2S)-2-(methylamino)propanoyl]diazinane-3-carboxylate
CID 130196086
2,2,2-trichloroethyl 1-[2-[[3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123190537
2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate
CID 118175724
ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 134185293
hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hept-6-enoyloxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 157133147
2,2,2-trichloroethyl 1-acetyldiazinane-3-carboxylate
CID 123225420
methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 163607557
2-methylpropyl 1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate
CID 123165659
2,2,2-trichloroethyl 1-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123523611

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 118175776) is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is C[C@H](NC(=O)[C@@H](O)C(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-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The InChIKey is YUKSZBDASKPZEB-GARJFASQSA-N. The full InChI is InChI=1S/C16H26Cl3N3O5/c1-9(20-12(24)11(23)15(2,3)4)13(25)22-7-5-6-10(21-22)14(26)27-8-16(17,18)19/h9-11,21,23H,5-8H2,1-4H3,(H,20,24)/t9-,10-,11+/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 446.76 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 118175776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).