2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylacetic acid

C9H17NO4S — CID 61489146

IUPAC2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylacetic acid
SMILESCC(C)C(C)NC(=O)CS(=O)CC(=O)O
InChIInChI=1S/C9H17NO4S/c1-6(2)7(3)10-8(11)4-15(14)5-9(12)13/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyGTQDUNJIXVAOSV-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.02
Rot. Bonds6

About 2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylacetic acid

2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylacetic acid (PubChem CID 61489146) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylacetic acid.

Molecular Properties

Compound Name2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylacetic acid
PubChem CID61489146
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylacetic acid
SMILESCC(C)C(C)NC(=O)CS(=O)CC(=O)O
InChIInChI=1S/C9H17NO4S/c1-6(2)7(3)10-8(11)4-15(14)5-9(12)13/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyGTQDUNJIXVAOSV-UHFFFAOYSA-N
XLogP-0.02
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 ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid
CID 61489147
2-hydroxy-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 172508602
2-[2-(cyanomethylamino)-2-oxoethyl]sulfinylacetic acid
CID 60981994
3,3-dimethyl-5-(3-methylbutan-2-ylamino)-5-oxopentanoic acid
CID 62934378
2-[methyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]acetic acid
CID 43442431
(3R)-3-hydroxy-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 89065731
2-butylsulfinyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 64640143
2-(3-methylbutan-2-ylsulfinyl)acetic acid
CID 107753213
5-bromo-N-(3-methylbutan-2-yl)pentanamide
CID 107907391
N-methyl-2-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]acetamide
CID 60695644
2-[2-(dimethylamino)ethyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]acetic acid
CID 107425454
2-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79276238

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylacetic acid?
The IUPAC name of 2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylacetic acid (CID 61489146) is 2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylacetic acid.
What is the SMILES notation for 2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylacetic acid?
The canonical SMILES for 2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylacetic acid is CC(C)C(C)NC(=O)CS(=O)CC(=O)O.
What is the InChIKey of 2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylacetic acid?
The InChIKey is GTQDUNJIXVAOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-6(2)7(3)10-8(11)4-15(14)5-9(12)13/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylacetic acid?
2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylacetic acid has a molecular weight of 235.30 g/mol, XLogP of -0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylacetic acid is sourced from PubChem (CID 61489146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).