(3R)-4-[[(2R)-2-amino-3-oxobutyl]disulfanyl]-4-methyl-3-(methylamino)pentan-2-one

C11H22N2O2S2 — CID 149056505

IUPAC(3R)-4-[[(2R)-2-amino-3-oxobutyl]disulfanyl]-4-methyl-3-(methylamino)pentan-2-one
SMILESCN[C@H](C(C)=O)C(C)(C)SSC[C@H](N)C(C)=O
InChIInChI=1S/C11H22N2O2S2/c1-7(14)9(12)6-16-17-11(3,4)10(13-5)8(2)15/h9-10,13H,6,12H2,1-5H3/t9-,10+/m0/s1
InChIKeyQKYDJBZFJITEDN-VHSXEESVSA-N
MW278.44 g/mol
LogP1.24
Rot. Bonds8

About (3R)-4-[[(2R)-2-amino-3-oxobutyl]disulfanyl]-4-methyl-3-(methylamino)pentan-2-one

(3R)-4-[[(2R)-2-amino-3-oxobutyl]disulfanyl]-4-methyl-3-(methylamino)pentan-2-one (PubChem CID 149056505) has the molecular formula C11H22N2O2S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (3R)-4-[[(2R)-2-amino-3-oxobutyl]disulfanyl]-4-methyl-3-(methylamino)pentan-2-one.

Molecular Properties

Compound Name(3R)-4-[[(2R)-2-amino-3-oxobutyl]disulfanyl]-4-methyl-3-(methylamino)pentan-2-one
PubChem CID149056505
Molecular FormulaC11H22N2O2S2
Molecular Weight278.44 g/mol
Exact Mass278.11
IUPAC Name(3R)-4-[[(2R)-2-amino-3-oxobutyl]disulfanyl]-4-methyl-3-(methylamino)pentan-2-one
SMILESCN[C@H](C(C)=O)C(C)(C)SSC[C@H](N)C(C)=O
InChIInChI=1S/C11H22N2O2S2/c1-7(14)9(12)6-16-17-11(3,4)10(13-5)8(2)15/h9-10,13H,6,12H2,1-5H3/t9-,10+/m0/s1
InChIKeyQKYDJBZFJITEDN-VHSXEESVSA-N
XLogP1.24
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-4-[[(2R)-2-amino-3-oxobutyl]disulfanyl]-4-methyl-3-(methylamino)pentan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]-3-methylbutanoic acid
CID 98005352
(2S)-2-amino-3-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoic acid
CID 122677561
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
3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid
CID 58914401
4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one
CID 122647595
3-amino-4-methylsulfanylbutan-2-one
CID 20644498
3,3-dimethyl-4-(methylamino)-5-oxohexanal
CID 20645000
3-methyl-2-(methylamino)-3-(2-nitrosoethyldisulfanyl)butanoic acid
CID 89118270
2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
(2R)-2-amino-3-[[(2R)-2-amino-3-(methylamino)-3-oxopropyl]disulfanyl]-N-methylpropanamide
CID 142641958
(2R)-2-amino-3-[[(2R)-2-amino-3-(tert-butylamino)-3-oxopropyl]disulfanyl]-N-tert-butylpropanamide
CID 142641960

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(2R)-2-amino-3-oxobutyl]disulfanyl]-4-methyl-3-(methylamino)pentan-2-one?
The IUPAC name of (3R)-4-[[(2R)-2-amino-3-oxobutyl]disulfanyl]-4-methyl-3-(methylamino)pentan-2-one (CID 149056505) is (3R)-4-[[(2R)-2-amino-3-oxobutyl]disulfanyl]-4-methyl-3-(methylamino)pentan-2-one.
What is the SMILES notation for (3R)-4-[[(2R)-2-amino-3-oxobutyl]disulfanyl]-4-methyl-3-(methylamino)pentan-2-one?
The canonical SMILES for (3R)-4-[[(2R)-2-amino-3-oxobutyl]disulfanyl]-4-methyl-3-(methylamino)pentan-2-one is CN[C@H](C(C)=O)C(C)(C)SSC[C@H](N)C(C)=O.
What is the InChIKey of (3R)-4-[[(2R)-2-amino-3-oxobutyl]disulfanyl]-4-methyl-3-(methylamino)pentan-2-one?
The InChIKey is QKYDJBZFJITEDN-VHSXEESVSA-N. The full InChI is InChI=1S/C11H22N2O2S2/c1-7(14)9(12)6-16-17-11(3,4)10(13-5)8(2)15/h9-10,13H,6,12H2,1-5H3/t9-,10+/m0/s1.
What are the key properties of (3R)-4-[[(2R)-2-amino-3-oxobutyl]disulfanyl]-4-methyl-3-(methylamino)pentan-2-one?
(3R)-4-[[(2R)-2-amino-3-oxobutyl]disulfanyl]-4-methyl-3-(methylamino)pentan-2-one has a molecular weight of 278.44 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[(2R)-2-amino-3-oxobutyl]disulfanyl]-4-methyl-3-(methylamino)pentan-2-one is sourced from PubChem (CID 149056505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).