(2S,3R)-2-amino-3-hydroxy-1-(1-thia-4,7-diazaspiro[4.4]nonan-4-yl)butan-1-one

C10H19N3O2S — CID 169318617

IUPAC(2S,3R)-2-amino-3-hydroxy-1-(1-thia-4,7-diazaspiro[4.4]nonan-4-yl)butan-1-one
SMILESC[C@@H](O)[C@H](N)C(=O)N1CCSC12CCNC2
InChIInChI=1S/C10H19N3O2S/c1-7(14)8(11)9(15)13-4-5-16-10(13)2-3-12-6-10/h7-8,12,14H,2-6,11H2,1H3/t7-,8+,10?/m1/s1
InChIKeyXDFQOBHDLHWIES-HHCGNCNQSA-N
MW245.35 g/mol
LogP-1.04
Rot. Bonds2

About (2S,3R)-2-amino-3-hydroxy-1-(1-thia-4,7-diazaspiro[4.4]nonan-4-yl)butan-1-one

(2S,3R)-2-amino-3-hydroxy-1-(1-thia-4,7-diazaspiro[4.4]nonan-4-yl)butan-1-one (PubChem CID 169318617) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxy-1-(1-thia-4,7-diazaspiro[4.4]nonan-4-yl)butan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-hydroxy-1-(1-thia-4,7-diazaspiro[4.4]nonan-4-yl)butan-1-one
PubChem CID169318617
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC Name(2S,3R)-2-amino-3-hydroxy-1-(1-thia-4,7-diazaspiro[4.4]nonan-4-yl)butan-1-one
SMILESC[C@@H](O)[C@H](N)C(=O)N1CCSC12CCNC2
InChIInChI=1S/C10H19N3O2S/c1-7(14)8(11)9(15)13-4-5-16-10(13)2-3-12-6-10/h7-8,12,14H,2-6,11H2,1H3/t7-,8+,10?/m1/s1
InChIKeyXDFQOBHDLHWIES-HHCGNCNQSA-N
XLogP-1.04
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxy-1-(1-thia-4,7-diazaspiro[4.4]nonan-4-yl)butan-1-one?
The IUPAC name of (2S,3R)-2-amino-3-hydroxy-1-(1-thia-4,7-diazaspiro[4.4]nonan-4-yl)butan-1-one (CID 169318617) is (2S,3R)-2-amino-3-hydroxy-1-(1-thia-4,7-diazaspiro[4.4]nonan-4-yl)butan-1-one.
What is the SMILES notation for (2S,3R)-2-amino-3-hydroxy-1-(1-thia-4,7-diazaspiro[4.4]nonan-4-yl)butan-1-one?
The canonical SMILES for (2S,3R)-2-amino-3-hydroxy-1-(1-thia-4,7-diazaspiro[4.4]nonan-4-yl)butan-1-one is C[C@@H](O)[C@H](N)C(=O)N1CCSC12CCNC2.
What is the InChIKey of (2S,3R)-2-amino-3-hydroxy-1-(1-thia-4,7-diazaspiro[4.4]nonan-4-yl)butan-1-one?
The InChIKey is XDFQOBHDLHWIES-HHCGNCNQSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-7(14)8(11)9(15)13-4-5-16-10(13)2-3-12-6-10/h7-8,12,14H,2-6,11H2,1H3/t7-,8+,10?/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-hydroxy-1-(1-thia-4,7-diazaspiro[4.4]nonan-4-yl)butan-1-one?
(2S,3R)-2-amino-3-hydroxy-1-(1-thia-4,7-diazaspiro[4.4]nonan-4-yl)butan-1-one has a molecular weight of 245.35 g/mol, XLogP of -1.04, 2 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-(1-thia-4,7-diazaspiro[4.4]nonan-4-yl)butan-1-one is sourced from PubChem (CID 169318617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).