(2S,3R)-2-amino-3-hydroxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;sulfane;dihydrochloride

C12H21Cl2N3O3S — CID 169431320

IUPAC(2S,3R)-2-amino-3-hydroxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;sulfane;dihydrochloride
SMILESCl.Cl.N[C@H](C(=O)N1CC[C@@H](O)C1)[C@H](O)c1ccncc1.S
InChIInChI=1S/C12H17N3O3.2ClH.H2S/c13-10(11(17)8-1-4-14-5-2-8)12(18)15-6-3-9(16)7-15;;;/h1-2,4-5,9-11,16-17H,3,6-7,13H2;2*1H;1H2/t9-,10+,11-;;;/m1.../s1
InChIKeyBBLOSQIMPRIFHO-CQCTYPMESA-N
MW358.29 g/mol
LogP-0.01
Rot. Bonds3

About (2S,3R)-2-amino-3-hydroxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;sulfane;dihydrochloride

(2S,3R)-2-amino-3-hydroxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;sulfane;dihydrochloride (PubChem CID 169431320) has the molecular formula C12H21Cl2N3O3S and a molecular weight of 358.29 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;sulfane;dihydrochloride.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-hydroxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;sulfane;dihydrochloride
PubChem CID169431320
Molecular FormulaC12H21Cl2N3O3S
Molecular Weight358.29 g/mol
Exact Mass357.07
IUPAC Name(2S,3R)-2-amino-3-hydroxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;sulfane;dihydrochloride
SMILESCl.Cl.N[C@H](C(=O)N1CC[C@@H](O)C1)[C@H](O)c1ccncc1.S
InChIInChI=1S/C12H17N3O3.2ClH.H2S/c13-10(11(17)8-1-4-14-5-2-8)12(18)15-6-3-9(16)7-15;;;/h1-2,4-5,9-11,16-17H,3,6-7,13H2;2*1H;1H2/t9-,10+,11-;;;/m1.../s1
InChIKeyBBLOSQIMPRIFHO-CQCTYPMESA-N
XLogP-0.01
TPSA99.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane;sulfane
CID 158733904
(3-hydroxypyrrolidin-1-yl)-pyridin-4-ylmethanone
CID 62917595
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 66261905
2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 106312840
(2R)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 86323735
2-amino-3-(4-fluorophenyl)-3-hydroxy-1-(4-methylpiperidin-1-yl)propan-1-one
CID 67501926
2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylpentan-1-one
CID 103950641
2-amino-3-hydroxy-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 23572000
2-amino-3-hydroxy-3-pyridin-3-yl-1-pyrrolidin-1-ylpropan-1-one
CID 50940502
(2R,3S)-2-amino-3-hydroxy-2-(3-hydroxypyrrolidin-1-yl)-3-pyridin-4-ylpropanal
CID 88575477
2-amino-1-(3-hydroxypyrrolidin-1-yl)-4-phenylbutan-1-one
CID 114928192
(2R,3S)-2-amino-3-hydroxy-3-pyridin-3-yl-1-pyrrolidin-1-ylpropan-1-one;methane
CID 169423845

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;sulfane;dihydrochloride?
The IUPAC name of (2S,3R)-2-amino-3-hydroxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;sulfane;dihydrochloride (CID 169431320) is (2S,3R)-2-amino-3-hydroxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;sulfane;dihydrochloride.
What is the SMILES notation for (2S,3R)-2-amino-3-hydroxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;sulfane;dihydrochloride?
The canonical SMILES for (2S,3R)-2-amino-3-hydroxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;sulfane;dihydrochloride is Cl.Cl.N[C@H](C(=O)N1CC[C@@H](O)C1)[C@H](O)c1ccncc1.S.
What is the InChIKey of (2S,3R)-2-amino-3-hydroxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;sulfane;dihydrochloride?
The InChIKey is BBLOSQIMPRIFHO-CQCTYPMESA-N. The full InChI is InChI=1S/C12H17N3O3.2ClH.H2S/c13-10(11(17)8-1-4-14-5-2-8)12(18)15-6-3-9(16)7-15;;;/h1-2,4-5,9-11,16-17H,3,6-7,13H2;2*1H;1H2/t9-,10+,11-;;;/m1.../s1.
What are the key properties of (2S,3R)-2-amino-3-hydroxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;sulfane;dihydrochloride?
(2S,3R)-2-amino-3-hydroxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;sulfane;dihydrochloride has a molecular weight of 358.29 g/mol, XLogP of -0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-hydroxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;sulfane;dihydrochloride is sourced from PubChem (CID 169431320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).