2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate

C17H25N3O8S — CID 88912548

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25N3O8S/c1-17(2,3)28-16(22)19-10-4-5-15(21)18-11-12-27-29(25,26)14-8-6-13(7-9-14)20(23)24/h6-9H,4-5,10-12H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyIMFHKUNCUTWCHT-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.72
Rot. Bonds10

About 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate

2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate (PubChem CID 88912548) has the molecular formula C17H25N3O8S and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate
PubChem CID88912548
Molecular FormulaC17H25N3O8S
Molecular Weight431.47 g/mol
Exact Mass431.14
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25N3O8S/c1-17(2,3)28-16(22)19-10-4-5-15(21)18-11-12-27-29(25,26)14-8-6-13(7-9-14)20(23)24/h6-9H,4-5,10-12H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyIMFHKUNCUTWCHT-UHFFFAOYSA-N
XLogP1.72
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.72
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate 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 N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate
CID 9309121
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563889
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
tert-butyl N-[4-[4-(methylsulfamoyl)anilino]-4-oxobutyl]carbamate
CID 9188430
tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate
CID 16736004
tert-butyl N-[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfonylethyl]carbamate
CID 156825304
tert-butyl N-[6-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-6-oxohexyl]carbamate
CID 154444535
tert-butyl N-[4-oxo-4-(4-sulfamoylanilino)butyl]carbamate
CID 118707459
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate
CID 10050493
4-methylpent-4-enyl 4-nitrobenzenesulfonate
CID 131850679

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate (CID 88912548) is 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate is CC(C)(C)OC(=O)NCCCC(=O)NCCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate?
The InChIKey is IMFHKUNCUTWCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O8S/c1-17(2,3)28-16(22)19-10-4-5-15(21)18-11-12-27-29(25,26)14-8-6-13(7-9-14)20(23)24/h6-9H,4-5,10-12H2,1-3H3,(H,18,21)(H,19,22).
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate?
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate has a molecular weight of 431.47 g/mol, XLogP of 1.72, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate is sourced from PubChem (CID 88912548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).