(3S)-3-(methylamino)-5-[[(2R)-2-(methylamino)-3-oxobutyl]disulfanyl]pentan-2-one

C11H22N2O2S2 — CID 170273125

IUPAC(3S)-3-(methylamino)-5-[[(2R)-2-(methylamino)-3-oxobutyl]disulfanyl]pentan-2-one
SMILESCN[C@@H](CCSSC[C@H](NC)C(C)=O)C(C)=O
InChIInChI=1S/C11H22N2O2S2/c1-8(14)10(12-3)5-6-16-17-7-11(13-4)9(2)15/h10-13H,5-7H2,1-4H3/t10-,11-/m0/s1
InChIKeyCDRPRPLGRGGLNK-QWRGUYRKSA-N
MW278.44 g/mol
LogP1.11
Rot. Bonds10

About (3S)-3-(methylamino)-5-[[(2R)-2-(methylamino)-3-oxobutyl]disulfanyl]pentan-2-one

(3S)-3-(methylamino)-5-[[(2R)-2-(methylamino)-3-oxobutyl]disulfanyl]pentan-2-one (PubChem CID 170273125) has the molecular formula C11H22N2O2S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (3S)-3-(methylamino)-5-[[(2R)-2-(methylamino)-3-oxobutyl]disulfanyl]pentan-2-one.

Molecular Properties

Compound Name(3S)-3-(methylamino)-5-[[(2R)-2-(methylamino)-3-oxobutyl]disulfanyl]pentan-2-one
PubChem CID170273125
Molecular FormulaC11H22N2O2S2
Molecular Weight278.44 g/mol
Exact Mass278.11
IUPAC Name(3S)-3-(methylamino)-5-[[(2R)-2-(methylamino)-3-oxobutyl]disulfanyl]pentan-2-one
SMILESCN[C@@H](CCSSC[C@H](NC)C(C)=O)C(C)=O
InChIInChI=1S/C11H22N2O2S2/c1-8(14)10(12-3)5-6-16-17-7-11(13-4)9(2)15/h10-13H,5-7H2,1-4H3/t10-,11-/m0/s1
InChIKeyCDRPRPLGRGGLNK-QWRGUYRKSA-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

(2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one
CID 137379882
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
(3S)-5-hydroxy-3-(methylamino)pentan-2-one
CID 59960243
(3R)-5-methoxy-3-(methylamino)pentan-2-one
CID 130319211
6-hydroxy-3-(methylamino)hept-6-en-2-one
CID 58339043
(3R)-4-(2-aminoethylsulfanyl)-3-(methylamino)butan-2-one
CID 58619794
2-(methylamino)-3-[[3-oxo-2-(propan-2-ylamino)butyl]disulfanyl]propanamide
CID 91008719
(3S)-3-(methylamino)-5-sulfanylpentan-2-one
CID 88948174
5-amino-3-(methylamino)pentan-2-one;methane
CID 157156675
3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid
CID 58914401
(3S)-6-amino-3-(methylamino)hexan-2-one
CID 59098893

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methylamino)-5-[[(2R)-2-(methylamino)-3-oxobutyl]disulfanyl]pentan-2-one?
The IUPAC name of (3S)-3-(methylamino)-5-[[(2R)-2-(methylamino)-3-oxobutyl]disulfanyl]pentan-2-one (CID 170273125) is (3S)-3-(methylamino)-5-[[(2R)-2-(methylamino)-3-oxobutyl]disulfanyl]pentan-2-one.
What is the SMILES notation for (3S)-3-(methylamino)-5-[[(2R)-2-(methylamino)-3-oxobutyl]disulfanyl]pentan-2-one?
The canonical SMILES for (3S)-3-(methylamino)-5-[[(2R)-2-(methylamino)-3-oxobutyl]disulfanyl]pentan-2-one is CN[C@@H](CCSSC[C@H](NC)C(C)=O)C(C)=O.
What is the InChIKey of (3S)-3-(methylamino)-5-[[(2R)-2-(methylamino)-3-oxobutyl]disulfanyl]pentan-2-one?
The InChIKey is CDRPRPLGRGGLNK-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H22N2O2S2/c1-8(14)10(12-3)5-6-16-17-7-11(13-4)9(2)15/h10-13H,5-7H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of (3S)-3-(methylamino)-5-[[(2R)-2-(methylamino)-3-oxobutyl]disulfanyl]pentan-2-one?
(3S)-3-(methylamino)-5-[[(2R)-2-(methylamino)-3-oxobutyl]disulfanyl]pentan-2-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 (3S)-3-(methylamino)-5-[[(2R)-2-(methylamino)-3-oxobutyl]disulfanyl]pentan-2-one is sourced from PubChem (CID 170273125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).