S-(3,3-dimethylbutyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate

C21H32N2O7S — CID 118333711

IUPACS-(3,3-dimethylbutyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
SMILESCOc1cc(COC(=O)NCC(C)(C)C(=O)SCCC(C)(C)C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H32N2O7S/c1-20(2,3)8-9-31-18(24)21(4,5)13-22-19(25)30-12-14-10-16(28-6)17(29-7)11-15(14)23(26)27/h10-11H,8-9,12-13H2,1-7H3,(H,22,25)
InChIKeyGOHORGRCAQGVRR-UHFFFAOYSA-N
MW456.56 g/mol
LogP4.56
Rot. Bonds10

About S-(3,3-dimethylbutyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate

S-(3,3-dimethylbutyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate (PubChem CID 118333711) has the molecular formula C21H32N2O7S and a molecular weight of 456.56 g/mol. Its IUPAC name is S-(3,3-dimethylbutyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-(3,3-dimethylbutyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
PubChem CID118333711
Molecular FormulaC21H32N2O7S
Molecular Weight456.56 g/mol
Exact Mass456.19
IUPAC NameS-(3,3-dimethylbutyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
SMILESCOc1cc(COC(=O)NCC(C)(C)C(=O)SCCC(C)(C)C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H32N2O7S/c1-20(2,3)8-9-31-18(24)21(4,5)13-22-19(25)30-12-14-10-16(28-6)17(29-7)11-15(14)23(26)27/h10-11H,8-9,12-13H2,1-7H3,(H,22,25)
InChIKeyGOHORGRCAQGVRR-UHFFFAOYSA-N
XLogP4.56
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
CID 90077368
S-(2-iodoethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
CID 90077434
ethane;S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
CID 144579876
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738
S-(2-dimethoxyphosphoryloxyethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]-2,2-dimethylpropanethioate
CID 118333755
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one
CID 59707797
(4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate
CID 170387678
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55459297
(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
CID 118912666

Frequently Asked Questions

What is the IUPAC name of S-(3,3-dimethylbutyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate?
The IUPAC name of S-(3,3-dimethylbutyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate (CID 118333711) is S-(3,3-dimethylbutyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate.
What is the SMILES notation for S-(3,3-dimethylbutyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate?
The canonical SMILES for S-(3,3-dimethylbutyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate is COc1cc(COC(=O)NCC(C)(C)C(=O)SCCC(C)(C)C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of S-(3,3-dimethylbutyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate?
The InChIKey is GOHORGRCAQGVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O7S/c1-20(2,3)8-9-31-18(24)21(4,5)13-22-19(25)30-12-14-10-16(28-6)17(29-7)11-15(14)23(26)27/h10-11H,8-9,12-13H2,1-7H3,(H,22,25).
What are the key properties of S-(3,3-dimethylbutyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate?
S-(3,3-dimethylbutyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate has a molecular weight of 456.56 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,3-dimethylbutyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate is sourced from PubChem (CID 118333711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).