1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-2-sulfonic acid

C11H19N3O5S — CID 164578125

IUPAC1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-2-sulfonic acid
SMILESCC(C)(C)OC(=O)NCCCn1ccnc1S(=O)(=O)O
InChIInChI=1S/C11H19N3O5S/c1-11(2,3)19-10(15)13-5-4-7-14-8-6-12-9(14)20(16,17)18/h6,8H,4-5,7H2,1-3H3,(H,13,15)(H,16,17,18)
InChIKeyNFFFETBDEVBMPZ-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.04
Rot. Bonds5

About 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-2-sulfonic acid

1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-2-sulfonic acid (PubChem CID 164578125) has the molecular formula C11H19N3O5S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-2-sulfonic acid.

Molecular Properties

Compound Name1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-2-sulfonic acid
PubChem CID164578125
Molecular FormulaC11H19N3O5S
Molecular Weight305.36 g/mol
Exact Mass305.10
IUPAC Name1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-2-sulfonic acid
SMILESCC(C)(C)OC(=O)NCCCn1ccnc1S(=O)(=O)O
InChIInChI=1S/C11H19N3O5S/c1-11(2,3)19-10(15)13-5-4-7-14-8-6-12-9(14)20(16,17)18/h6,8H,4-5,7H2,1-3H3,(H,13,15)(H,16,17,18)
InChIKeyNFFFETBDEVBMPZ-UHFFFAOYSA-N
XLogP1.04
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-methyl-4-[3-(2-methylimidazol-1-yl)propylamino]-4-oxobutan-2-yl]carbamate
CID 56794243
tert-butyl N-(4-imidazo[4,5-b]pyridin-3-ylbutyl)carbamate
CID 23562613
tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
CID 69176267
tert-butyl N-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)butyl]carbamate
CID 131724444
tert-butyl N-[3-[(4-methyl-3-oxopyrazin-2-yl)amino]propyl]carbamate
CID 115657447
2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]imidazole-1-carboxylic acid
CID 175591904
tert-butyl N-[4-[(2-methylpyrimidin-4-yl)amino]butyl]carbamate
CID 143029344
tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
CID 164715475
tert-butyl N-(5-sulfamoylpentyl)carbamate
CID 166997835
methyl 2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylate
CID 135308475
tert-butyl N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate
CID 103913862
tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate
CID 171066572

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-2-sulfonic acid?
The IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-2-sulfonic acid (CID 164578125) is 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-2-sulfonic acid.
What is the SMILES notation for 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-2-sulfonic acid?
The canonical SMILES for 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-2-sulfonic acid is CC(C)(C)OC(=O)NCCCn1ccnc1S(=O)(=O)O.
What is the InChIKey of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-2-sulfonic acid?
The InChIKey is NFFFETBDEVBMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O5S/c1-11(2,3)19-10(15)13-5-4-7-14-8-6-12-9(14)20(16,17)18/h6,8H,4-5,7H2,1-3H3,(H,13,15)(H,16,17,18).
What are the key properties of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-2-sulfonic acid?
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-2-sulfonic acid has a molecular weight of 305.36 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-2-sulfonic acid is sourced from PubChem (CID 164578125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).