1-O,2-O-ditert-butyl 3-O-(2,2,2-trichloroethyl) (3S)-diazinane-1,2,3-tricarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]diazinane-3-carboxylate

C52H74Cl6N6O15 — CID 159438516

IUPAC1-O,2-O-ditert-butyl 3-O-(2,2,2-trichloroethyl) (3S)-diazinane-1,2,3-tricarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]diazinane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H28Cl3N3O5.C17H27Cl3N2O6.C14H19NO4/c1-20(2,3)32-19(30)25-16(12-14-8-5-4-6-9-14)17(28)27-11-7-10-15(26-27)18(29)31-13-21(22,23)24;1-15(2,3)27-13(24)21-9-7-8-11(12(23)26-10-17(18,19)20)22(21)14(25)28-16(4,5)6;1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-6,8-9,15-16,26H,7,10-13H2,1-3H3,(H,25,30);11H,7-10H2,1-6H3;4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t15-,16-;2*11-/m000/s1
InChIKeyLRWMCIQIYTUWDK-ZWNCNMTLSA-N
MW1235.91 g/mol
LogP10.19
Rot. Bonds12

About 1-O,2-O-ditert-butyl 3-O-(2,2,2-trichloroethyl) (3S)-diazinane-1,2,3-tricarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]diazinane-3-carboxylate

1-O,2-O-ditert-butyl 3-O-(2,2,2-trichloroethyl) (3S)-diazinane-1,2,3-tricarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]diazinane-3-carboxylate (PubChem CID 159438516) has the molecular formula C52H74Cl6N6O15 and a molecular weight of 1235.91 g/mol. Its IUPAC name is 1-O,2-O-ditert-butyl 3-O-(2,2,2-trichloroethyl) (3S)-diazinane-1,2,3-tricarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Name1-O,2-O-ditert-butyl 3-O-(2,2,2-trichloroethyl) (3S)-diazinane-1,2,3-tricarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]diazinane-3-carboxylate
PubChem CID159438516
Molecular FormulaC52H74Cl6N6O15
Molecular Weight1235.91 g/mol
Exact Mass1232.33
IUPAC Name1-O,2-O-ditert-butyl 3-O-(2,2,2-trichloroethyl) (3S)-diazinane-1,2,3-tricarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]diazinane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H28Cl3N3O5.C17H27Cl3N2O6.C14H19NO4/c1-20(2,3)32-19(30)25-16(12-14-8-5-4-6-9-14)17(28)27-11-7-10-15(26-27)18(29)31-13-21(22,23)24;1-15(2,3)27-13(24)21-9-7-8-11(12(23)26-10-17(18,19)20)22(21)14(25)28-16(4,5)6;1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-6,8-9,15-16,26H,7,10-13H2,1-3H3,(H,25,30);11H,7-10H2,1-6H3;4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t15-,16-;2*11-/m000/s1
InChIKeyLRWMCIQIYTUWDK-ZWNCNMTLSA-N
XLogP10.19
TPSA257.98 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.91
LogP ≤ 510.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-O,2-O-ditert-butyl 3-O-(2,2,2-trichloroethyl) (3S)-diazinane-1,2,3-tricarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]diazinane-3-carboxylate with MolForge

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Related Compounds

methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
tert-butyl N-[3-(oxan-4-yl)-1-oxo-1-[(3S)-3-[2-(trichloromethoxy)acetyl]diazinan-1-yl]propan-2-yl]carbamate;ditert-butyl (3S)-3-[2-(trichloromethoxy)acetyl]diazinane-1,2-dicarboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid
CID 161370813
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-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoyl]diazinane-3-carboxylate
CID 123934113
(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate
CID 161484566
methyl (3S)-1-[(2S)-3-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]diazinane-3-carboxylate
CID 101179015
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]diazinane-3-carboxylate
CID 175291898
benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58725970
benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58726377
2,2,2-trichloroethyl N-[(2R)-1-[(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 98173652
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]diazinane-3-carboxylate
CID 168856109

Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-ditert-butyl 3-O-(2,2,2-trichloroethyl) (3S)-diazinane-1,2,3-tricarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]diazinane-3-carboxylate?
The IUPAC name of 1-O,2-O-ditert-butyl 3-O-(2,2,2-trichloroethyl) (3S)-diazinane-1,2,3-tricarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]diazinane-3-carboxylate (CID 159438516) is 1-O,2-O-ditert-butyl 3-O-(2,2,2-trichloroethyl) (3S)-diazinane-1,2,3-tricarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]diazinane-3-carboxylate.
What is the SMILES notation for 1-O,2-O-ditert-butyl 3-O-(2,2,2-trichloroethyl) (3S)-diazinane-1,2,3-tricarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]diazinane-3-carboxylate?
The canonical SMILES for 1-O,2-O-ditert-butyl 3-O-(2,2,2-trichloroethyl) (3S)-diazinane-1,2,3-tricarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]diazinane-3-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of 1-O,2-O-ditert-butyl 3-O-(2,2,2-trichloroethyl) (3S)-diazinane-1,2,3-tricarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]diazinane-3-carboxylate?
The InChIKey is LRWMCIQIYTUWDK-ZWNCNMTLSA-N. The full InChI is InChI=1S/C21H28Cl3N3O5.C17H27Cl3N2O6.C14H19NO4/c1-20(2,3)32-19(30)25-16(12-14-8-5-4-6-9-14)17(28)27-11-7-10-15(26-27)18(29)31-13-21(22,23)24;1-15(2,3)27-13(24)21-9-7-8-11(12(23)26-10-17(18,19)20)22(21)14(25)28-16(4,5)6;1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-6,8-9,15-16,26H,7,10-13H2,1-3H3,(H,25,30);11H,7-10H2,1-6H3;4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t15-,16-;2*11-/m000/s1.
What are the key properties of 1-O,2-O-ditert-butyl 3-O-(2,2,2-trichloroethyl) (3S)-diazinane-1,2,3-tricarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]diazinane-3-carboxylate?
1-O,2-O-ditert-butyl 3-O-(2,2,2-trichloroethyl) (3S)-diazinane-1,2,3-tricarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]diazinane-3-carboxylate has a molecular weight of 1235.91 g/mol, XLogP of 10.19, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-ditert-butyl 3-O-(2,2,2-trichloroethyl) (3S)-diazinane-1,2,3-tricarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 159438516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).