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

C13H23N3O3S — CID 139379414

IUPAC(2S,3R)-2-[5-acetyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide
SMILESCC(=O)N1CCCC12CN([C@H](C(N)=O)[C@@H](C)O)C2CS
InChIInChI=1S/C13H23N3O3S/c1-8(17)11(12(14)19)15-7-13(10(15)6-20)4-3-5-16(13)9(2)18/h8,10-11,17,20H,3-7H2,1-2H3,(H2,14,19)/t8-,10?,11+,13?/m1/s1
InChIKeyFBRSFKJKUJKUGE-FQMXNFKOSA-N
MW301.41 g/mol
LogP-0.78
Rot. Bonds4

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

(2S,3R)-2-[5-acetyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide (PubChem CID 139379414) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is (2S,3R)-2-[5-acetyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide.

Molecular Properties

Compound Name(2S,3R)-2-[5-acetyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide
PubChem CID139379414
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name(2S,3R)-2-[5-acetyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide
SMILESCC(=O)N1CCCC12CN([C@H](C(N)=O)[C@@H](C)O)C2CS
InChIInChI=1S/C13H23N3O3S/c1-8(17)11(12(14)19)15-7-13(10(15)6-20)4-3-5-16(13)9(2)18/h8,10-11,17,20H,3-7H2,1-2H3,(H2,14,19)/t8-,10?,11+,13?/m1/s1
InChIKeyFBRSFKJKUJKUGE-FQMXNFKOSA-N
XLogP-0.78
TPSA86.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
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)-2-[5-acetyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide?
The IUPAC name of (2S,3R)-2-[5-acetyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide (CID 139379414) is (2S,3R)-2-[5-acetyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide.
What is the SMILES notation for (2S,3R)-2-[5-acetyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide?
The canonical SMILES for (2S,3R)-2-[5-acetyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide is CC(=O)N1CCCC12CN([C@H](C(N)=O)[C@@H](C)O)C2CS.
What is the InChIKey of (2S,3R)-2-[5-acetyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide?
The InChIKey is FBRSFKJKUJKUGE-FQMXNFKOSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-8(17)11(12(14)19)15-7-13(10(15)6-20)4-3-5-16(13)9(2)18/h8,10-11,17,20H,3-7H2,1-2H3,(H2,14,19)/t8-,10?,11+,13?/m1/s1.
What are the key properties of (2S,3R)-2-[5-acetyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide?
(2S,3R)-2-[5-acetyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide has a molecular weight of 301.41 g/mol, XLogP of -0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[5-acetyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxybutanamide is sourced from PubChem (CID 139379414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).