3-oxo-1-(propan-2-ylamino)butane-2-sulfonic acid

C7H15NO4S — CID 155236184

IUPAC3-oxo-1-(propan-2-ylamino)butane-2-sulfonic acid
SMILESCC(=O)C(CNC(C)C)S(=O)(=O)O
InChIInChI=1S/C7H15NO4S/c1-5(2)8-4-7(6(3)9)13(10,11)12/h5,7-8H,4H2,1-3H3,(H,10,11,12)
InChIKeyYTNQOBJMDBORMY-UHFFFAOYSA-N
MW209.27 g/mol
LogP-0.17
Rot. Bonds5

About 3-oxo-1-(propan-2-ylamino)butane-2-sulfonic acid

3-oxo-1-(propan-2-ylamino)butane-2-sulfonic acid (PubChem CID 155236184) has the molecular formula C7H15NO4S and a molecular weight of 209.27 g/mol. Its IUPAC name is 3-oxo-1-(propan-2-ylamino)butane-2-sulfonic acid.

Molecular Properties

Compound Name3-oxo-1-(propan-2-ylamino)butane-2-sulfonic acid
PubChem CID155236184
Molecular FormulaC7H15NO4S
Molecular Weight209.27 g/mol
Exact Mass209.07
IUPAC Name3-oxo-1-(propan-2-ylamino)butane-2-sulfonic acid
SMILESCC(=O)C(CNC(C)C)S(=O)(=O)O
InChIInChI=1S/C7H15NO4S/c1-5(2)8-4-7(6(3)9)13(10,11)12/h5,7-8H,4H2,1-3H3,(H,10,11,12)
InChIKeyYTNQOBJMDBORMY-UHFFFAOYSA-N
XLogP-0.17
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-oxobutane-2-sulfonic acid
CID 18617870
(3S)-3-hydroxy-4-(propan-2-ylamino)butanoic acid
CID 134164837
CID 89172400
CID 89172400
ethanesulfonic acid;2-(propan-2-ylamino)ethanol
CID 20512923
methyl 2-hydroxy-3-(propan-2-ylamino)propanoate
CID 103491574
5-methyl-6-oxoheptane-2-sulfonic acid
CID 164944783
2-(3-methylbutan-2-ylsulfonyl)-N-propan-2-ylpropan-1-amine
CID 107757377
2-methyl-3-oxobutane-1-sulfonic acid
CID 174550329
(2R)-1-chloro-3-(propan-2-ylamino)propan-2-ol
CID 12624614
1-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 21493190
2-methyl-N-[2-[(2-methylprop-2-enoylamino)methyl]-3-(propan-2-ylamino)propyl]prop-2-enamide
CID 89088591
(3R)-3-amino-5-(propan-2-ylamino)pentan-2-one
CID 88569427

Frequently Asked Questions

What is the IUPAC name of 3-oxo-1-(propan-2-ylamino)butane-2-sulfonic acid?
The IUPAC name of 3-oxo-1-(propan-2-ylamino)butane-2-sulfonic acid (CID 155236184) is 3-oxo-1-(propan-2-ylamino)butane-2-sulfonic acid.
What is the SMILES notation for 3-oxo-1-(propan-2-ylamino)butane-2-sulfonic acid?
The canonical SMILES for 3-oxo-1-(propan-2-ylamino)butane-2-sulfonic acid is CC(=O)C(CNC(C)C)S(=O)(=O)O.
What is the InChIKey of 3-oxo-1-(propan-2-ylamino)butane-2-sulfonic acid?
The InChIKey is YTNQOBJMDBORMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4S/c1-5(2)8-4-7(6(3)9)13(10,11)12/h5,7-8H,4H2,1-3H3,(H,10,11,12).
What are the key properties of 3-oxo-1-(propan-2-ylamino)butane-2-sulfonic acid?
3-oxo-1-(propan-2-ylamino)butane-2-sulfonic acid has a molecular weight of 209.27 g/mol, XLogP of -0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1-(propan-2-ylamino)butane-2-sulfonic acid is sourced from PubChem (CID 155236184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).