(2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate

C9H20N2O4S — CID 25216530

IUPAC(2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)N
InChIInChI=1S/C9H20N2O4S/c1-8(12)11-5-4-6-16(13,14)15-7-9(2,3)10/h4-7,10H2,1-3H3,(H,11,12)
InChIKeyYZEIAFHQJYSCMI-UHFFFAOYSA-N
MW252.34 g/mol
LogP-0.40
Rot. Bonds7

About (2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate

(2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate (PubChem CID 25216530) has the molecular formula C9H20N2O4S and a molecular weight of 252.34 g/mol. Its IUPAC name is (2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate.

Molecular Properties

Compound Name(2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate
PubChem CID25216530
Molecular FormulaC9H20N2O4S
Molecular Weight252.34 g/mol
Exact Mass252.11
IUPAC Name(2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)N
InChIInChI=1S/C9H20N2O4S/c1-8(12)11-5-4-6-16(13,14)15-7-9(2,3)10/h4-7,10H2,1-3H3,(H,11,12)
InChIKeyYZEIAFHQJYSCMI-UHFFFAOYSA-N
XLogP-0.40
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-2-methylpropyl [3-(acetylamino)propyl]sulfonate Trifluoroacetate
CID 25216529
Diethyl 2-(ethylamino)-2-oxoethane-1,1-disulfonate
CID 134873116
3-(2,2-Dimethylpropanoylamino)propane-1-sulfonate
CID 20672710
3-Amino-2,2-dimethylpropyl [3-(acetylamino)propyl]sulfonate Hydrochloride
CID 25216531
(3-Amino-2,2-dimethylpropyl) 3-acetamidopropane-1-sulfonate
CID 25216532
2-[(tert-Butoxy)carbonylamino]-2-methylpropyl [3-(acetylamino)propyl]sulfonate
CID 86629057
2-[3-(2-Hydroxyethylamino)propanoylamino]-2-methylpropane-1-sulfonic acid
CID 117705194
3-[3-Acetamidopropyl(dimethyl)azaniumyl]propane-1-sulfonate
CID 132248994
Methyl 2-(2,2-dimethylpropanoylamino)ethanesulfonate
CID 134411047
Sodium 2-[3-(2-hydroxyethylamino)propanoylamino]-2-methylpropane-1-sulfonate
CID 140659927
N-[2-(dipropylsulfamoyl)ethyl]acetamide
CID 142904367
N-[2-[2-(tert-butylamino)ethylsulfonyl]ethyl]propanamide
CID 146264011

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate?
The IUPAC name of (2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate (CID 25216530) is (2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate.
What is the SMILES notation for (2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate?
The canonical SMILES for (2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate is CC(=O)NCCCS(=O)(=O)OCC(C)(C)N.
What is the InChIKey of (2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate?
The InChIKey is YZEIAFHQJYSCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O4S/c1-8(12)11-5-4-6-16(13,14)15-7-9(2,3)10/h4-7,10H2,1-3H3,(H,11,12).
What are the key properties of (2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate?
(2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate has a molecular weight of 252.34 g/mol, XLogP of -0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate is sourced from PubChem (CID 25216530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).