(2S)-2-amino-3-methyl-1-[(5S,8R)-8-(sulfanylmethyl)-2-azaspiro[4.4]nonan-2-yl]butan-1-one

C14H26N2OS — CID 98083835

IUPAC(2S)-2-amino-3-methyl-1-[(5S,8R)-8-(sulfanylmethyl)-2-azaspiro[4.4]nonan-2-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CC[C@@]2(CC[C@@H](CS)C2)C1
InChIInChI=1S/C14H26N2OS/c1-10(2)12(15)13(17)16-6-5-14(9-16)4-3-11(7-14)8-18/h10-12,18H,3-9,15H2,1-2H3/t11-,12+,14-/m1/s1
InChIKeyJXVNLFPGCICDLY-MBNYWOFBSA-N
MW270.44 g/mol
LogP1.92
Rot. Bonds3

About (2S)-2-amino-3-methyl-1-[(5S,8R)-8-(sulfanylmethyl)-2-azaspiro[4.4]nonan-2-yl]butan-1-one

(2S)-2-amino-3-methyl-1-[(5S,8R)-8-(sulfanylmethyl)-2-azaspiro[4.4]nonan-2-yl]butan-1-one (PubChem CID 98083835) has the molecular formula C14H26N2OS and a molecular weight of 270.44 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-[(5S,8R)-8-(sulfanylmethyl)-2-azaspiro[4.4]nonan-2-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-[(5S,8R)-8-(sulfanylmethyl)-2-azaspiro[4.4]nonan-2-yl]butan-1-one
PubChem CID98083835
Molecular FormulaC14H26N2OS
Molecular Weight270.44 g/mol
Exact Mass270.18
IUPAC Name(2S)-2-amino-3-methyl-1-[(5S,8R)-8-(sulfanylmethyl)-2-azaspiro[4.4]nonan-2-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CC[C@@]2(CC[C@@H](CS)C2)C1
InChIInChI=1S/C14H26N2OS/c1-10(2)12(15)13(17)16-6-5-14(9-16)4-3-11(7-14)8-18/h10-12,18H,3-9,15H2,1-2H3/t11-,12+,14-/m1/s1
InChIKeyJXVNLFPGCICDLY-MBNYWOFBSA-N
XLogP1.92
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-1-[(5R,8R)-8-amino-2-azaspiro[4.4]nonan-2-yl]-3-methylbutan-1-one
CID 98083841
(2S)-2-amino-1-[(5R,8R)-8-(aminomethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one
CID 98084168
2-amino-1-[8-(hydroxymethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one
CID 71633303
(2S)-2-amino-1-[(5S,8S)-8-(bromomethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one
CID 129373046
(2S)-2-amino-1-[(5R,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one
CID 129373047
2-amino-1-(6-azaspiro[3.4]octan-6-yl)-3-methylbutan-1-one
CID 119326633
(2S)-2-amino-1-[(5R,8R)-8-amino-2-azaspiro[4.4]nonan-2-yl]propan-1-one
CID 98084178
(2S)-2-amino-1-[(5S,8S)-8-amino-2-azaspiro[4.4]nonan-2-yl]propan-1-one
CID 129373055
1-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-2-amino-3-methylbutan-1-one
CID 71632593
1-[8-(aminomethyl)-2-azaspiro[4.4]nonan-2-yl]ethanone
CID 71628998
2-amino-1-(8-azaspiro[4.5]decan-8-yl)-3-methylbutan-1-one
CID 63163646
2-(2-aminopropanoyl)-2-azaspiro[4.4]nonane-8-carboxylic acid
CID 71633299

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-[(5S,8R)-8-(sulfanylmethyl)-2-azaspiro[4.4]nonan-2-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-3-methyl-1-[(5S,8R)-8-(sulfanylmethyl)-2-azaspiro[4.4]nonan-2-yl]butan-1-one (CID 98083835) is (2S)-2-amino-3-methyl-1-[(5S,8R)-8-(sulfanylmethyl)-2-azaspiro[4.4]nonan-2-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-3-methyl-1-[(5S,8R)-8-(sulfanylmethyl)-2-azaspiro[4.4]nonan-2-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-3-methyl-1-[(5S,8R)-8-(sulfanylmethyl)-2-azaspiro[4.4]nonan-2-yl]butan-1-one is CC(C)[C@H](N)C(=O)N1CC[C@@]2(CC[C@@H](CS)C2)C1.
What is the InChIKey of (2S)-2-amino-3-methyl-1-[(5S,8R)-8-(sulfanylmethyl)-2-azaspiro[4.4]nonan-2-yl]butan-1-one?
The InChIKey is JXVNLFPGCICDLY-MBNYWOFBSA-N. The full InChI is InChI=1S/C14H26N2OS/c1-10(2)12(15)13(17)16-6-5-14(9-16)4-3-11(7-14)8-18/h10-12,18H,3-9,15H2,1-2H3/t11-,12+,14-/m1/s1.
What are the key properties of (2S)-2-amino-3-methyl-1-[(5S,8R)-8-(sulfanylmethyl)-2-azaspiro[4.4]nonan-2-yl]butan-1-one?
(2S)-2-amino-3-methyl-1-[(5S,8R)-8-(sulfanylmethyl)-2-azaspiro[4.4]nonan-2-yl]butan-1-one has a molecular weight of 270.44 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-1-[(5S,8R)-8-(sulfanylmethyl)-2-azaspiro[4.4]nonan-2-yl]butan-1-one is sourced from PubChem (CID 98083835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).