(4-nitrophenyl)methyl (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate

C20H22N2O8S — CID 41169931

IUPAC(4-nitrophenyl)methyl (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O8S/c1-13(2)19(20(23)30-12-14-3-5-15(6-4-14)22(24)25)21-31(26,27)16-7-8-17-18(11-16)29-10-9-28-17/h3-8,11,13,19,21H,9-10,12H2,1-2H3/t19-/m1/s1
InChIKeyKUHOVXHNKKWPMY-LJQANCHMSA-N
MW450.47 g/mol
LogP2.41
Rot. Bonds8

About (4-nitrophenyl)methyl (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate

(4-nitrophenyl)methyl (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate (PubChem CID 41169931) has the molecular formula C20H22N2O8S and a molecular weight of 450.47 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
PubChem CID41169931
Molecular FormulaC20H22N2O8S
Molecular Weight450.47 g/mol
Exact Mass450.11
IUPAC Name(4-nitrophenyl)methyl (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O8S/c1-13(2)19(20(23)30-12-14-3-5-15(6-4-14)22(24)25)21-31(26,27)16-7-8-17-18(11-16)29-10-9-28-17/h3-8,11,13,19,21H,9-10,12H2,1-2H3/t19-/m1/s1
InChIKeyKUHOVXHNKKWPMY-LJQANCHMSA-N
XLogP2.41
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.41
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'}

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 41082773
(5-chloro-2-methoxyphenyl)methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 31545598
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 3890124
[2-(cyclopentylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 3576368
[2-(cyclohexylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 4028398
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 5042428
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 16591882
(4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567916
[2-(3-iodoanilino)-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 2516642
(2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101288
(2R)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101289

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate?
The IUPAC name of (4-nitrophenyl)methyl (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate (CID 41169931) is (4-nitrophenyl)methyl (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate?
The canonical SMILES for (4-nitrophenyl)methyl (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate is CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate?
The InChIKey is KUHOVXHNKKWPMY-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22N2O8S/c1-13(2)19(20(23)30-12-14-3-5-15(6-4-14)22(24)25)21-31(26,27)16-7-8-17-18(11-16)29-10-9-28-17/h3-8,11,13,19,21H,9-10,12H2,1-2H3/t19-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate?
(4-nitrophenyl)methyl (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate has a molecular weight of 450.47 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate is sourced from PubChem (CID 41169931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).