(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one

C9H18N2O3S — CID 106668824

IUPAC(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CC(O)C(O)C1
InChIInChI=1S/C9H18N2O3S/c1-15-3-2-6(10)9(14)11-4-7(12)8(13)5-11/h6-8,12-13H,2-5,10H2,1H3/t6-,7?,8?/m0/s1
InChIKeyXBKDJVYHCLEJCL-KKMMWDRVSA-N
MW234.32 g/mol
LogP-1.37
Rot. Bonds4

About (2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one (PubChem CID 106668824) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is (2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
PubChem CID106668824
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CC(O)C(O)C1
InChIInChI=1S/C9H18N2O3S/c1-15-3-2-6(10)9(14)11-4-7(12)8(13)5-11/h6-8,12-13H,2-5,10H2,1H3/t6-,7?,8?/m0/s1
InChIKeyXBKDJVYHCLEJCL-KKMMWDRVSA-N
XLogP-1.37
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-3-hydroxy-2-(4-methylsulfanylbutanoylamino)butanamide
CID 89749646
(2R)-N-[(2S)-2-hydroxypropyl]-2-(3-hydroxypropylamino)-3-methylsulfanylpropanamide
CID 134472173
(2S)-N-[(2R)-2-hydroxypropyl]-2-(methylamino)-4-methylsulfanylbutanamide
CID 154954125
(2S,3R)-1-(8-acetyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl)-2-amino-3-hydroxybutan-1-one
CID 164028844
1-[2-[(2-Hydroxy-3-methoxypropyl)amino]ethyl]-3-methylsulfanylpyrrolidine-2,5-dione
CID 169288482
(2S,3R)-1-(4-acetyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-2-amino-3-hydroxybutan-1-one
CID 169318342
(2S,3R)-1-(7-acetyl-1-thia-4,7-diazaspiro[4.4]nonan-4-yl)-2-amino-3-hydroxybutan-1-one
CID 169318400
(2S,3R)-2-amino-3-hydroxy-1-(4-methyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)butan-1-one
CID 169318580
(2S,3R)-2-amino-3-hydroxy-1-(8-methyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl)butan-1-one
CID 169318666
(2S,3R)-1-(2-acetyl-5-thia-2,8-diazaspiro[3.4]octan-8-yl)-2-amino-3-hydroxybutan-1-one
CID 169318695
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-2-oxo-1,3-thiazolidine-4-carboxamide
CID 43595763
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-methylsulfanylpropanamide
CID 43595867

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one (CID 106668824) is (2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one is CSCC[C@H](N)C(=O)N1CC(O)C(O)C1.
What is the InChIKey of (2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one?
The InChIKey is XBKDJVYHCLEJCL-KKMMWDRVSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-15-3-2-6(10)9(14)11-4-7(12)8(13)5-11/h6-8,12-13H,2-5,10H2,1H3/t6-,7?,8?/m0/s1.
What are the key properties of (2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one has a molecular weight of 234.32 g/mol, XLogP of -1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 106668824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).