2-(1-amino-1-oxobutan-2-yl)sulfanylbutanoic acid

C8H15NO3S — CID 105353104

IUPAC2-(1-amino-1-oxobutan-2-yl)sulfanylbutanoic acid
SMILESCCC(SC(CC)C(=O)O)C(N)=O
InChIInChI=1S/C8H15NO3S/c1-3-5(7(9)10)13-6(4-2)8(11)12/h5-6H,3-4H2,1-2H3,(H2,9,10)(H,11,12)
InChIKeyMDYZJMMUDRPCLW-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.85
Rot. Bonds6

About 2-(1-amino-1-oxobutan-2-yl)sulfanylbutanoic acid

2-(1-amino-1-oxobutan-2-yl)sulfanylbutanoic acid (PubChem CID 105353104) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-(1-amino-1-oxobutan-2-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(1-amino-1-oxobutan-2-yl)sulfanylbutanoic acid
PubChem CID105353104
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name2-(1-amino-1-oxobutan-2-yl)sulfanylbutanoic acid
SMILESCCC(SC(CC)C(=O)O)C(N)=O
InChIInChI=1S/C8H15NO3S/c1-3-5(7(9)10)13-6(4-2)8(11)12/h5-6H,3-4H2,1-2H3,(H2,9,10)(H,11,12)
InChIKeyMDYZJMMUDRPCLW-UHFFFAOYSA-N
XLogP0.85
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-amino-1-oxobutan-2-yl)disulfanyl]butanamide
CID 87477229
2-(1-hydroxyethylsulfanyl)butanoic acid
CID 19078222
2-but-3-en-2-ylsulfanylbutanoic acid
CID 105352849
2-(2-nitropentan-3-ylsulfanyl)butanoic acid
CID 172922144
2-undecylsulfanylbutanoic acid
CID 175534549
(1-amino-1-oxobutan-2-yl) carbamimidothioate
CID 65211982
2-(2-amino-2-methylpropyl)sulfanylbutanoic acid
CID 66228973
2-(trifluoromethylsulfanyl)butanoic acid
CID 105353365
2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 105353041
6-methoxy-2-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-oxohexanoic acid
CID 21289812
heptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate
CID 155386637
nonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate
CID 155386624

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-1-oxobutan-2-yl)sulfanylbutanoic acid?
The IUPAC name of 2-(1-amino-1-oxobutan-2-yl)sulfanylbutanoic acid (CID 105353104) is 2-(1-amino-1-oxobutan-2-yl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(1-amino-1-oxobutan-2-yl)sulfanylbutanoic acid?
The canonical SMILES for 2-(1-amino-1-oxobutan-2-yl)sulfanylbutanoic acid is CCC(SC(CC)C(=O)O)C(N)=O.
What is the InChIKey of 2-(1-amino-1-oxobutan-2-yl)sulfanylbutanoic acid?
The InChIKey is MDYZJMMUDRPCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-3-5(7(9)10)13-6(4-2)8(11)12/h5-6H,3-4H2,1-2H3,(H2,9,10)(H,11,12).
What are the key properties of 2-(1-amino-1-oxobutan-2-yl)sulfanylbutanoic acid?
2-(1-amino-1-oxobutan-2-yl)sulfanylbutanoic acid has a molecular weight of 205.28 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-1-oxobutan-2-yl)sulfanylbutanoic acid is sourced from PubChem (CID 105353104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).