(2S,3R)-3-hydroxy-2-[3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]butanamide

C11H21N3O2S — CID 139379412

IUPAC(2S,3R)-3-hydroxy-2-[3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]butanamide
SMILESC[C@@H](O)[C@@H](C(N)=O)N1CC2(CCCN2)C1CS
InChIInChI=1S/C11H21N3O2S/c1-7(15)9(10(12)16)14-6-11(8(14)5-17)3-2-4-13-11/h7-9,13,15,17H,2-6H2,1H3,(H2,12,16)/t7-,8?,9+,11?/m1/s1
InChIKeyUGCOVEGUIBUVEN-AZPRYWSXSA-N
MW259.38 g/mol
LogP-1.04
Rot. Bonds4

About (2S,3R)-3-hydroxy-2-[3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]butanamide

(2S,3R)-3-hydroxy-2-[3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]butanamide (PubChem CID 139379412) has the molecular formula C11H21N3O2S and a molecular weight of 259.38 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]butanamide.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]butanamide
PubChem CID139379412
Molecular FormulaC11H21N3O2S
Molecular Weight259.38 g/mol
Exact Mass259.14
IUPAC Name(2S,3R)-3-hydroxy-2-[3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]butanamide
SMILESC[C@@H](O)[C@@H](C(N)=O)N1CC2(CCCN2)C1CS
InChIInChI=1S/C11H21N3O2S/c1-7(15)9(10(12)16)14-6-11(8(14)5-17)3-2-4-13-11/h7-9,13,15,17H,2-6H2,1H3,(H2,12,16)/t7-,8?,9+,11?/m1/s1
InChIKeyUGCOVEGUIBUVEN-AZPRYWSXSA-N
XLogP-1.04
TPSA78.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 5-1.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]butanamide?
The IUPAC name of (2S,3R)-3-hydroxy-2-[3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]butanamide (CID 139379412) is (2S,3R)-3-hydroxy-2-[3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]butanamide.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]butanamide?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]butanamide is C[C@@H](O)[C@@H](C(N)=O)N1CC2(CCCN2)C1CS.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]butanamide?
The InChIKey is UGCOVEGUIBUVEN-AZPRYWSXSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-7(15)9(10(12)16)14-6-11(8(14)5-17)3-2-4-13-11/h7-9,13,15,17H,2-6H2,1H3,(H2,12,16)/t7-,8?,9+,11?/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]butanamide?
(2S,3R)-3-hydroxy-2-[3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]butanamide has a molecular weight of 259.38 g/mol, XLogP of -1.04, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]butanamide is sourced from PubChem (CID 139379412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).