2,2,2-trichloroethyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C17H22Cl3NO9 — CID 10907114

IUPAC2,2,2-trichloroethyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)C1C(=O)OC(C)(C)OC1=O)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C17H22Cl3NO9/c1-15(2,3)30-14(26)21-8(11(23)27-7-17(18,19)20)6-9(22)10-12(24)28-16(4,5)29-13(10)25/h8,10H,6-7H2,1-5H3,(H,21,26)/t8-/m0/s1
InChIKeyQUPPKFKJLJXXEV-QMMMGPOBSA-N
MW490.72 g/mol
LogP2.20
Rot. Bonds6

About 2,2,2-trichloroethyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

2,2,2-trichloroethyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 10907114) has the molecular formula C17H22Cl3NO9 and a molecular weight of 490.72 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID10907114
Molecular FormulaC17H22Cl3NO9
Molecular Weight490.72 g/mol
Exact Mass489.04
IUPAC Name2,2,2-trichloroethyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)C1C(=O)OC(C)(C)OC1=O)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C17H22Cl3NO9/c1-15(2,3)30-14(26)21-8(11(23)27-7-17(18,19)20)6-9(22)10-12(24)28-16(4,5)29-13(10)25/h8,10H,6-7H2,1-5H3,(H,21,26)/t8-/m0/s1
InChIKeyQUPPKFKJLJXXEV-QMMMGPOBSA-N
XLogP2.20
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.72
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,2,2-trichloroethyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate with MolForge

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Related Compounds

butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 70252791
tert-butyl N-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-methyl-4-oxobutan-2-yl]carbamate
CID 135155413
benzyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11048359
2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135078437
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid;2,2,2-trichloroethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 159446148
2,2,2-trichloroethyl (2R)-7-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate
CID 122589469
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170908324
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 165439278
(3S)-4-[[3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 175887824
tert-butyl N-[1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-4-methylpentan-2-yl]carbamate
CID 54678471
tert-butyl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-4-methylpentan-2-yl]carbamate
CID 54702790
tert-butyl N-[3-(3-butoxy-4-nitrophenyl)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-oxopropan-2-yl]carbamate
CID 160670689

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of 2,2,2-trichloroethyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 10907114) is 2,2,2-trichloroethyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for 2,2,2-trichloroethyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for 2,2,2-trichloroethyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CC(C)(C)OC(=O)N[C@@H](CC(=O)C1C(=O)OC(C)(C)OC1=O)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is QUPPKFKJLJXXEV-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H22Cl3NO9/c1-15(2,3)30-14(26)21-8(11(23)27-7-17(18,19)20)6-9(22)10-12(24)28-16(4,5)29-13(10)25/h8,10H,6-7H2,1-5H3,(H,21,26)/t8-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
2,2,2-trichloroethyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 490.72 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 10907114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).