2,2-dimethylpropyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonate

C14H29NO5S — CID 87790877

IUPAC2,2-dimethylpropyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonate
SMILESCC(CCS(=O)(=O)OCC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H29NO5S/c1-11(15-12(16)20-14(5,6)7)8-9-21(17,18)19-10-13(2,3)4/h11H,8-10H2,1-7H3,(H,15,16)
InChIKeyFUMLGVLSYQOCAT-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.68
Rot. Bonds6

About 2,2-dimethylpropyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonate

2,2-dimethylpropyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonate (PubChem CID 87790877) has the molecular formula C14H29NO5S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2,2-dimethylpropyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonate.

Molecular Properties

Compound Name2,2-dimethylpropyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonate
PubChem CID87790877
Molecular FormulaC14H29NO5S
Molecular Weight323.46 g/mol
Exact Mass323.18
IUPAC Name2,2-dimethylpropyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonate
SMILESCC(CCS(=O)(=O)OCC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H29NO5S/c1-11(15-12(16)20-14(5,6)7)8-9-21(17,18)19-10-13(2,3)4/h11H,8-10H2,1-7H3,(H,15,16)
InChIKeyFUMLGVLSYQOCAT-UHFFFAOYSA-N
XLogP2.68
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonate?
The IUPAC name of 2,2-dimethylpropyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonate (CID 87790877) is 2,2-dimethylpropyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonate.
What is the SMILES notation for 2,2-dimethylpropyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonate?
The canonical SMILES for 2,2-dimethylpropyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonate is CC(CCS(=O)(=O)OCC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonate?
The InChIKey is FUMLGVLSYQOCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO5S/c1-11(15-12(16)20-14(5,6)7)8-9-21(17,18)19-10-13(2,3)4/h11H,8-10H2,1-7H3,(H,15,16).
What are the key properties of 2,2-dimethylpropyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonate?
2,2-dimethylpropyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonate has a molecular weight of 323.46 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonate is sourced from PubChem (CID 87790877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).