tert-butyl (2S,3R)-2-[[amino-(2,2,2-trichloroethoxysulfonylamino)methylidene]amino]-3-methylpentanoate

C13H24Cl3N3O5S — CID 135076107

IUPACtert-butyl (2S,3R)-2-[[amino-(2,2,2-trichloroethoxysulfonylamino)methylidene]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](/N=C(\N)NS(=O)(=O)OCC(Cl)(Cl)Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24Cl3N3O5S/c1-6-8(2)9(10(20)24-12(3,4)5)18-11(17)19-25(21,22)23-7-13(14,15)16/h8-9H,6-7H2,1-5H3,(H3,17,18,19)/t8-,9+/m1/s1
InChIKeyZWNMCXQYQYHFTF-BDAKNGLRSA-N
MW440.78 g/mol
LogP2.28
Rot. Bonds7

About tert-butyl (2S,3R)-2-[[amino-(2,2,2-trichloroethoxysulfonylamino)methylidene]amino]-3-methylpentanoate

tert-butyl (2S,3R)-2-[[amino-(2,2,2-trichloroethoxysulfonylamino)methylidene]amino]-3-methylpentanoate (PubChem CID 135076107) has the molecular formula C13H24Cl3N3O5S and a molecular weight of 440.78 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-[[amino-(2,2,2-trichloroethoxysulfonylamino)methylidene]amino]-3-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-[[amino-(2,2,2-trichloroethoxysulfonylamino)methylidene]amino]-3-methylpentanoate
PubChem CID135076107
Molecular FormulaC13H24Cl3N3O5S
Molecular Weight440.78 g/mol
Exact Mass439.05
IUPAC Nametert-butyl (2S,3R)-2-[[amino-(2,2,2-trichloroethoxysulfonylamino)methylidene]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](/N=C(\N)NS(=O)(=O)OCC(Cl)(Cl)Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24Cl3N3O5S/c1-6-8(2)9(10(20)24-12(3,4)5)18-11(17)19-25(21,22)23-7-13(14,15)16/h8-9H,6-7H2,1-5H3,(H3,17,18,19)/t8-,9+/m1/s1
InChIKeyZWNMCXQYQYHFTF-BDAKNGLRSA-N
XLogP2.28
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.78
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl (2S,3R)-2-[[amino-(2,2,2-trichloroethoxysulfonylamino)methylidene]amino]-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-isocyanato-3-methylpentanoate
CID 134987982
tert-butyl N-(N'-butan-2-ylcarbamimidoyl)carbamate
CID 166915171
tert-butyl (2S,3S)-3-methyl-2-(2-methylsulfonylpropanoylamino)pentanoate
CID 103852220
tert-butyl (2S)-2-(methylamino)pentanoate
CID 143115703
tert-butyl (2R)-2-aminobutanoate
CID 13283520
tert-butyl (2R)-2-hydrazinylbutanoate
CID 140972061
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate
CID 15014351
tert-butyl (2S)-2-(ethylsulfamoylamino)propanoate
CID 103821556
(2S,3S)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpentanoic acid
CID 171975694
tert-butyl (2S,3R)-2-azido-3-hydroxybutanoate;molecular fluorine;hydrofluoride
CID 167697350
tert-butyl N-(2-azidopropyl)carbamate
CID 23122173
tert-butyl carbamate;2,4-dimethylpentane
CID 177025582

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-[[amino-(2,2,2-trichloroethoxysulfonylamino)methylidene]amino]-3-methylpentanoate?
The IUPAC name of tert-butyl (2S,3R)-2-[[amino-(2,2,2-trichloroethoxysulfonylamino)methylidene]amino]-3-methylpentanoate (CID 135076107) is tert-butyl (2S,3R)-2-[[amino-(2,2,2-trichloroethoxysulfonylamino)methylidene]amino]-3-methylpentanoate.
What is the SMILES notation for tert-butyl (2S,3R)-2-[[amino-(2,2,2-trichloroethoxysulfonylamino)methylidene]amino]-3-methylpentanoate?
The canonical SMILES for tert-butyl (2S,3R)-2-[[amino-(2,2,2-trichloroethoxysulfonylamino)methylidene]amino]-3-methylpentanoate is CC[C@@H](C)[C@H](/N=C(\N)NS(=O)(=O)OCC(Cl)(Cl)Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-2-[[amino-(2,2,2-trichloroethoxysulfonylamino)methylidene]amino]-3-methylpentanoate?
The InChIKey is ZWNMCXQYQYHFTF-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H24Cl3N3O5S/c1-6-8(2)9(10(20)24-12(3,4)5)18-11(17)19-25(21,22)23-7-13(14,15)16/h8-9H,6-7H2,1-5H3,(H3,17,18,19)/t8-,9+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-[[amino-(2,2,2-trichloroethoxysulfonylamino)methylidene]amino]-3-methylpentanoate?
tert-butyl (2S,3R)-2-[[amino-(2,2,2-trichloroethoxysulfonylamino)methylidene]amino]-3-methylpentanoate has a molecular weight of 440.78 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-[[amino-(2,2,2-trichloroethoxysulfonylamino)methylidene]amino]-3-methylpentanoate is sourced from PubChem (CID 135076107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).