(3R)-4-(2-aminoethylsulfanyl)-3-(methylamino)butan-2-one

C7H16N2OS — CID 58619794

IUPAC(3R)-4-(2-aminoethylsulfanyl)-3-(methylamino)butan-2-one
SMILESCN[C@@H](CSCCN)C(C)=O
InChIInChI=1S/C7H16N2OS/c1-6(10)7(9-2)5-11-4-3-8/h7,9H,3-5,8H2,1-2H3/t7-/m0/s1
InChIKeyBLNILIKRYRQRLL-ZETCQYMHSA-N
MW176.28 g/mol
LogP-0.14
Rot. Bonds6

About (3R)-4-(2-aminoethylsulfanyl)-3-(methylamino)butan-2-one

(3R)-4-(2-aminoethylsulfanyl)-3-(methylamino)butan-2-one (PubChem CID 58619794) has the molecular formula C7H16N2OS and a molecular weight of 176.28 g/mol. Its IUPAC name is (3R)-4-(2-aminoethylsulfanyl)-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name(3R)-4-(2-aminoethylsulfanyl)-3-(methylamino)butan-2-one
PubChem CID58619794
Molecular FormulaC7H16N2OS
Molecular Weight176.28 g/mol
Exact Mass176.10
IUPAC Name(3R)-4-(2-aminoethylsulfanyl)-3-(methylamino)butan-2-one
SMILESCN[C@@H](CSCCN)C(C)=O
InChIInChI=1S/C7H16N2OS/c1-6(10)7(9-2)5-11-4-3-8/h7,9H,3-5,8H2,1-2H3/t7-/m0/s1
InChIKeyBLNILIKRYRQRLL-ZETCQYMHSA-N
XLogP-0.14
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-(methylamino)pentan-2-one;methane
CID 157156675
(3S)-3-(methylamino)-5-[[(2R)-2-(methylamino)-3-oxobutyl]disulfanyl]pentan-2-one
CID 170273125
(3S)-6-amino-3-(methylamino)hexan-2-one
CID 59098893
2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride
CID 5458409
CID 171042672
CID 171042672
7-amino-3-(methylamino)heptan-2-one;ethane
CID 153401274
4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one
CID 122647595
(2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one
CID 137379882
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-methylsulfanylpropanamide
CID 54146412
1-(2-aminoethylsulfanyl)propan-2-ol;oxalic acid
CID 88837703
CID 162056062
CID 162056062

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(2-aminoethylsulfanyl)-3-(methylamino)butan-2-one?
The IUPAC name of (3R)-4-(2-aminoethylsulfanyl)-3-(methylamino)butan-2-one (CID 58619794) is (3R)-4-(2-aminoethylsulfanyl)-3-(methylamino)butan-2-one.
What is the SMILES notation for (3R)-4-(2-aminoethylsulfanyl)-3-(methylamino)butan-2-one?
The canonical SMILES for (3R)-4-(2-aminoethylsulfanyl)-3-(methylamino)butan-2-one is CN[C@@H](CSCCN)C(C)=O.
What is the InChIKey of (3R)-4-(2-aminoethylsulfanyl)-3-(methylamino)butan-2-one?
The InChIKey is BLNILIKRYRQRLL-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H16N2OS/c1-6(10)7(9-2)5-11-4-3-8/h7,9H,3-5,8H2,1-2H3/t7-/m0/s1.
What are the key properties of (3R)-4-(2-aminoethylsulfanyl)-3-(methylamino)butan-2-one?
(3R)-4-(2-aminoethylsulfanyl)-3-(methylamino)butan-2-one has a molecular weight of 176.28 g/mol, XLogP of -0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(2-aminoethylsulfanyl)-3-(methylamino)butan-2-one is sourced from PubChem (CID 58619794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).