(2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one

C11H22N2O2S2 — CID 137379882

IUPAC(2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one
SMILESCCC(=O)[C@H](CSSCC(NC)C(C)=O)NC
InChIInChI=1S/C11H22N2O2S2/c1-5-11(15)10(13-4)7-17-16-6-9(12-3)8(2)14/h9-10,12-13H,5-7H2,1-4H3/t9?,10-/m0/s1
InChIKeySCOCSBSCEULVKW-AXDSSHIGSA-N
MW278.44 g/mol
LogP1.11
Rot. Bonds10

About (2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one

(2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one (PubChem CID 137379882) has the molecular formula C11H22N2O2S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one.

Molecular Properties

Compound Name(2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one
PubChem CID137379882
Molecular FormulaC11H22N2O2S2
Molecular Weight278.44 g/mol
Exact Mass278.11
IUPAC Name(2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one
SMILESCCC(=O)[C@H](CSSCC(NC)C(C)=O)NC
InChIInChI=1S/C11H22N2O2S2/c1-5-11(15)10(13-4)7-17-16-6-9(12-3)8(2)14/h9-10,12-13H,5-7H2,1-4H3/t9?,10-/m0/s1
InChIKeySCOCSBSCEULVKW-AXDSSHIGSA-N
XLogP1.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(methylamino)-5-[[(2R)-2-(methylamino)-3-oxobutyl]disulfanyl]pentan-2-one
CID 170273125
4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one
CID 122647595
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-amino-4-[(2-amino-3-oxobutyl)disulfanyl]butan-2-one;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;3-(methylamino)-4-[[2-(methylamino)-3-oxobutyl]disulfanyl]butan-2-one
CID 159352982
2-(methylamino)-3-[[3-oxo-2-(propan-2-ylamino)butyl]disulfanyl]propanamide
CID 91008719
3-(methylamino)-4-methylsulfanyl-1-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]butan-2-one
CID 161214194
3-(methylamino)heptane-2,5-dione
CID 121263911
3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid
CID 58914401
(3R)-4-(2-aminoethylsulfanyl)-3-(methylamino)butan-2-one
CID 58619794
[2-(methylamino)-3-oxobutyl]azanide
CID 54347753
[(2S)-2-(methylamino)-3-oxobutyl] dihydrogen phosphate
CID 70685115
5,5-dihydroxy-3-(methylamino)pentan-2-one;ethene
CID 161480959
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;2-(methylamino)-3-sulfanylpropanoic acid
CID 159528791

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one?
The IUPAC name of (2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one (CID 137379882) is (2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one.
What is the SMILES notation for (2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one?
The canonical SMILES for (2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one is CCC(=O)[C@H](CSSCC(NC)C(C)=O)NC.
What is the InChIKey of (2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one?
The InChIKey is SCOCSBSCEULVKW-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H22N2O2S2/c1-5-11(15)10(13-4)7-17-16-6-9(12-3)8(2)14/h9-10,12-13H,5-7H2,1-4H3/t9?,10-/m0/s1.
What are the key properties of (2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one?
(2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one has a molecular weight of 278.44 g/mol, XLogP of 1.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one is sourced from PubChem (CID 137379882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).