2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylbutanoic acid

C9H17NO4S — CID 105355710

IUPAC2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylbutanoic acid
SMILESCCC(C(=O)O)S(=O)CC(=O)NC(C)C
InChIInChI=1S/C9H17NO4S/c1-4-7(9(12)13)15(14)5-8(11)10-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyUQBSLIAKPAHFIR-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.12
Rot. Bonds6

About 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylbutanoic acid

2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylbutanoic acid (PubChem CID 105355710) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylbutanoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylbutanoic acid
PubChem CID105355710
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylbutanoic acid
SMILESCCC(C(=O)O)S(=O)CC(=O)NC(C)C
InChIInChI=1S/C9H17NO4S/c1-4-7(9(12)13)15(14)5-8(11)10-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyUQBSLIAKPAHFIR-UHFFFAOYSA-N
XLogP0.12
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-propylsulfinylbutanoic acid
CID 61304744
2-octylsulfinylbutanoic acid
CID 105355416
2-(2-amino-2-methylpropyl)sulfinyl-N-propan-2-ylacetamide
CID 81189113
2-(3-ethylsulfonylpropylsulfinyl)butanoic acid
CID 105355506
2-[(2R)-2-amino-2-carboxyethyl]sulfinylbutanoic acid
CID 153344560
N-propan-2-ylpropanamide;dihydrochloride
CID 172679019
2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfinylbutanoic acid
CID 105355585
2-(4-amino-1,1,1-trifluorobutan-2-yl)sulfinyl-N-propan-2-ylacetamide
CID 114233440
3-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]pentanoic acid
CID 61201554
2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]butanoic acid
CID 105355540
2-[2-(trifluoromethoxy)ethylsulfinyl]butanoic acid
CID 105355643
2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoic acid
CID 105355513

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylbutanoic acid?
The IUPAC name of 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylbutanoic acid (CID 105355710) is 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylbutanoic acid.
What is the SMILES notation for 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylbutanoic acid?
The canonical SMILES for 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylbutanoic acid is CCC(C(=O)O)S(=O)CC(=O)NC(C)C.
What is the InChIKey of 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylbutanoic acid?
The InChIKey is UQBSLIAKPAHFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-4-7(9(12)13)15(14)5-8(11)10-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylbutanoic acid?
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylbutanoic acid has a molecular weight of 235.30 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylbutanoic acid is sourced from PubChem (CID 105355710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).