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

C50H82Cl6N6O17 — CID 161370813

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)COC(Cl)(Cl)Cl)N1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)NC(CC1CCOCC1)C(=O)N1CCC[C@@H](C(=O)COC(Cl)(Cl)Cl)N1.CC(C)(C)OC(=O)NC(CC1CCOCC1)C(=O)O
InChIInChI=1S/C20H32Cl3N3O6.C17H27Cl3N2O6.C13H23NO5/c1-19(2,3)32-18(29)24-15(11-13-6-9-30-10-7-13)17(28)26-8-4-5-14(25-26)16(27)12-31-20(21,22)23;1-15(2,3)27-13(24)21-9-7-8-11(12(23)10-26-17(18,19)20)22(21)14(25)28-16(4,5)6;1-13(2,3)19-12(17)14-10(11(15)16)8-9-4-6-18-7-5-9/h13-15,25H,4-12H2,1-3H3,(H,24,29);11H,7-10H2,1-6H3;9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t14-,15?;11-;/m00./s1
InChIKeyVQKWXOFXLROEQE-QKEZMSIBSA-N
MW1251.95 g/mol
LogP9.34
Rot. Bonds14

About 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

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 (PubChem CID 161370813) has the molecular formula C50H82Cl6N6O17 and a molecular weight of 1251.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID161370813
Molecular FormulaC50H82Cl6N6O17
Molecular Weight1251.95 g/mol
Exact Mass1248.39
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)COC(Cl)(Cl)Cl)N1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)NC(CC1CCOCC1)C(=O)N1CCC[C@@H](C(=O)COC(Cl)(Cl)Cl)N1.CC(C)(C)OC(=O)NC(CC1CCOCC1)C(=O)O
InChIInChI=1S/C20H32Cl3N3O6.C17H27Cl3N2O6.C13H23NO5/c1-19(2,3)32-18(29)24-15(11-13-6-9-30-10-7-13)17(28)26-8-4-5-14(25-26)16(27)12-31-20(21,22)23;1-15(2,3)27-13(24)21-9-7-8-11(12(23)10-26-17(18,19)20)22(21)14(25)28-16(4,5)6;1-13(2,3)19-12(17)14-10(11(15)16)8-9-4-6-18-7-5-9/h13-15,25H,4-12H2,1-3H3,(H,24,29);11H,7-10H2,1-6H3;9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t14-,15?;11-;/m00./s1
InChIKeyVQKWXOFXLROEQE-QKEZMSIBSA-N
XLogP9.34
TPSA276.44 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.95
LogP ≤ 59.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate
CID 7168105
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate
CID 169193703
3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20825377
ditert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]diazinane-1,2-dicarboxylate
CID 25180624
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid
CID 84713340
(2R)-2-acetamido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid
CID 73424753
N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052
(2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 177043303
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-oxolan-2-yl]propanoic acid
CID 155819333
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)COC(Cl)(Cl)Cl)N1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)NC(CC1CCOCC1)C(=O)N1CCC[C@@H](C(=O)COC(Cl)(Cl)Cl)N1.CC(C)(C)OC(=O)NC(CC1CCOCC1)C(=O)O.
What is the InChIKey of 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?
The InChIKey is VQKWXOFXLROEQE-QKEZMSIBSA-N. The full InChI is InChI=1S/C20H32Cl3N3O6.C17H27Cl3N2O6.C13H23NO5/c1-19(2,3)32-18(29)24-15(11-13-6-9-30-10-7-13)17(28)26-8-4-5-14(25-26)16(27)12-31-20(21,22)23;1-15(2,3)27-13(24)21-9-7-8-11(12(23)10-26-17(18,19)20)22(21)14(25)28-16(4,5)6;1-13(2,3)19-12(17)14-10(11(15)16)8-9-4-6-18-7-5-9/h13-15,25H,4-12H2,1-3H3,(H,24,29);11H,7-10H2,1-6H3;9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t14-,15?;11-;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 1251.95 g/mol, XLogP of 9.34, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161370813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).