2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]-3-methylbutanoic acid

C10H19NO5S2 — CID 105354034

IUPAC2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(SCCS(=O)(=O)CCC(N)=O)C(=O)O
InChIInChI=1S/C10H19NO5S2/c1-7(2)9(10(13)14)17-4-6-18(15,16)5-3-8(11)12/h7,9H,3-6H2,1-2H3,(H2,11,12)(H,13,14)
InChIKeyOLOGDAGLGPBTGO-UHFFFAOYSA-N
MW297.40 g/mol
LogP0.12
Rot. Bonds9

About 2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]-3-methylbutanoic acid

2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]-3-methylbutanoic acid (PubChem CID 105354034) has the molecular formula C10H19NO5S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]-3-methylbutanoic acid
PubChem CID105354034
Molecular FormulaC10H19NO5S2
Molecular Weight297.40 g/mol
Exact Mass297.07
IUPAC Name2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(SCCS(=O)(=O)CCC(N)=O)C(=O)O
InChIInChI=1S/C10H19NO5S2/c1-7(2)9(10(13)14)17-4-6-18(15,16)5-3-8(11)12/h7,9H,3-6H2,1-2H3,(H2,11,12)(H,13,14)
InChIKeyOLOGDAGLGPBTGO-UHFFFAOYSA-N
XLogP0.12
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3-amino-2-methylpropyl)sulfanylethylsulfonyl]propanamide
CID 66224515
2-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354164
3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid
CID 105353997
3-methyl-2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylbutanoic acid
CID 105353844
2-[2-(3-amino-3-oxopropyl)sulfonylethylamino]pentanoic acid
CID 43631516
2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 105354037
3-[2-(2-amino-3-methylphenyl)sulfanylethylsulfonyl]propanamide
CID 79146563
2-[4-(dimethylamino)-4-oxobutyl]sulfanyl-3-methylbutanoic acid
CID 105353850
2-(2-amino-2-methylpropyl)sulfanyl-3-methylbutanoic acid
CID 66230141
3-[2-[butyl(2-hydroxyethyl)amino]ethylsulfonyl]propanamide
CID 60710620
3-[2-[3-aminopropyl(methyl)amino]ethylsulfonyl]propanamide
CID 115319221
(2R)-2-amino-3-(2-propylsulfonylethylsulfanyl)propanoic acid
CID 106725277

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]-3-methylbutanoic acid (CID 105354034) is 2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]-3-methylbutanoic acid is CC(C)C(SCCS(=O)(=O)CCC(N)=O)C(=O)O.
What is the InChIKey of 2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]-3-methylbutanoic acid?
The InChIKey is OLOGDAGLGPBTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S2/c1-7(2)9(10(13)14)17-4-6-18(15,16)5-3-8(11)12/h7,9H,3-6H2,1-2H3,(H2,11,12)(H,13,14).
What are the key properties of 2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]-3-methylbutanoic acid?
2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]-3-methylbutanoic acid has a molecular weight of 297.40 g/mol, XLogP of 0.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 105354034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).