tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]acetate

C20H31N3O8S — CID 11091954

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C20H31N3O8S/c1-19(2,3)30-17(24)14-22(18(25)31-20(4,5)6)13-9-12-21-32(28,29)16-11-8-7-10-15(16)23(26)27/h7-8,10-11,21H,9,12-14H2,1-6H3
InChIKeyOOLKRNQUDNIEHN-UHFFFAOYSA-N
MW473.55 g/mol
LogP2.84
Rot. Bonds9

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]acetate

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]acetate (PubChem CID 11091954) has the molecular formula C20H31N3O8S and a molecular weight of 473.55 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]acetate
PubChem CID11091954
Molecular FormulaC20H31N3O8S
Molecular Weight473.55 g/mol
Exact Mass473.18
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C20H31N3O8S/c1-19(2,3)30-17(24)14-22(18(25)31-20(4,5)6)13-9-12-21-32(28,29)16-11-8-7-10-15(16)23(26)27/h7-8,10-11,21H,9,12-14H2,1-6H3
InChIKeyOOLKRNQUDNIEHN-UHFFFAOYSA-N
XLogP2.84
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-[2-[(2-nitrophenyl)sulfonylamino]ethoxy]ethyl-(2-oxoethyl)amino]acetate
CID 166107049
2-nitro-N-[3-[(2-nitrophenyl)sulfonyl-[2-[(2-nitrophenyl)sulfonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 11104964
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
tert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate
CID 11282551
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
CID 71423746
prop-2-enyl N-[3-[(2-nitrophenyl)sulfonylamino]propyl]carbamate
CID 10497545
tert-butyl N-(4-aminobutyl)-N-[4-[4-[(4-methylphenyl)sulfonylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate
CID 59235831
N-[2-(ethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 119973415
2-nitro-N-phenacylbenzenesulfonamide
CID 12517296
[(2-nitrophenyl)sulfonylamino] butanoate
CID 135332624

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]acetate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]acetate (CID 11091954) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]acetate is CC(C)(C)OC(=O)CN(CCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]acetate?
The InChIKey is OOLKRNQUDNIEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O8S/c1-19(2,3)30-17(24)14-22(18(25)31-20(4,5)6)13-9-12-21-32(28,29)16-11-8-7-10-15(16)23(26)27/h7-8,10-11,21H,9,12-14H2,1-6H3.
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]acetate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]acetate has a molecular weight of 473.55 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]acetate is sourced from PubChem (CID 11091954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).