3-[(2-amino-2-methylpropanoyl)amino]propane-1-sulfonic acid

C7H16N2O4S — CID 59745216

IUPAC3-[(2-amino-2-methylpropanoyl)amino]propane-1-sulfonic acid
SMILESCC(C)(N)C(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C7H16N2O4S/c1-7(2,8)6(10)9-4-3-5-14(11,12)13/h3-5,8H2,1-2H3,(H,9,10)(H,11,12,13)
InChIKeyWMDYEYTXKFBNQD-UHFFFAOYSA-N
MW224.28 g/mol
LogP-0.88
Rot. Bonds5

About 3-[(2-amino-2-methylpropanoyl)amino]propane-1-sulfonic acid

3-[(2-amino-2-methylpropanoyl)amino]propane-1-sulfonic acid (PubChem CID 59745216) has the molecular formula C7H16N2O4S and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-[(2-amino-2-methylpropanoyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2-amino-2-methylpropanoyl)amino]propane-1-sulfonic acid
PubChem CID59745216
Molecular FormulaC7H16N2O4S
Molecular Weight224.28 g/mol
Exact Mass224.08
IUPAC Name3-[(2-amino-2-methylpropanoyl)amino]propane-1-sulfonic acid
SMILESCC(C)(N)C(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C7H16N2O4S/c1-7(2,8)6(10)9-4-3-5-14(11,12)13/h3-5,8H2,1-2H3,(H,9,10)(H,11,12,13)
InChIKeyWMDYEYTXKFBNQD-UHFFFAOYSA-N
XLogP-0.88
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-amino-2,2,3-trimethyl-N-(3-sulfamoylpropyl)butanamide
CID 65266947
3-(3,3-dimethylbutoxycarbonylamino)propane-1-sulfonic acid
CID 162505436
2-amino-N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylpropanamide;hydrochloride
CID 119299946
2-amino-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide
CID 106047758
2-amino-N-(2-fluoroethyl)-2-methylpropanamide
CID 130504084
2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid
CID 91582166
3-[(4,4-dimethyl-5-oxopentanoyl)amino]propane-1-sulfonic acid
CID 166654456
3-(methylcarbamothioylamino)propane-1-sulfonic acid
CID 121342410
2-amino-2-methyl-N-(3,3,3-trifluoropropyl)propanamide
CID 63226651
2-amino-2-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]propanamide
CID 61265469
2-amino-2-methyl-N-(5-phenylpentyl)propanamide;hydrochloride
CID 119317061
4-(tert-butylamino)butane-1-sulfonic acid
CID 11264273

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-methylpropanoyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[(2-amino-2-methylpropanoyl)amino]propane-1-sulfonic acid (CID 59745216) is 3-[(2-amino-2-methylpropanoyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(2-amino-2-methylpropanoyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(2-amino-2-methylpropanoyl)amino]propane-1-sulfonic acid is CC(C)(N)C(=O)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[(2-amino-2-methylpropanoyl)amino]propane-1-sulfonic acid?
The InChIKey is WMDYEYTXKFBNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O4S/c1-7(2,8)6(10)9-4-3-5-14(11,12)13/h3-5,8H2,1-2H3,(H,9,10)(H,11,12,13).
What are the key properties of 3-[(2-amino-2-methylpropanoyl)amino]propane-1-sulfonic acid?
3-[(2-amino-2-methylpropanoyl)amino]propane-1-sulfonic acid has a molecular weight of 224.28 g/mol, XLogP of -0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-methylpropanoyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 59745216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).