(2S)-4-[(2S)-2-methylbutyl]-2-(2-methylpropyl)-8-propylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one

C19H37N3O3S — CID 97478838

IUPAC(2S)-4-[(2S)-2-methylbutyl]-2-(2-methylpropyl)-8-propylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCCCS(=O)(=O)N1CCC2(CC1)N[C@@H](CC(C)C)C(=O)N2C[C@@H](C)CC
InChIInChI=1S/C19H37N3O3S/c1-6-12-26(24,25)21-10-8-19(9-11-21)20-17(13-15(3)4)18(23)22(19)14-16(5)7-2/h15-17,20H,6-14H2,1-5H3/t16-,17-/m0/s1
InChIKeyLPWWYBKMAFXABI-IRXDYDNUSA-N
MW387.59 g/mol
LogP2.41
Rot. Bonds8

About (2S)-4-[(2S)-2-methylbutyl]-2-(2-methylpropyl)-8-propylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one

(2S)-4-[(2S)-2-methylbutyl]-2-(2-methylpropyl)-8-propylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 97478838) has the molecular formula C19H37N3O3S and a molecular weight of 387.59 g/mol. Its IUPAC name is (2S)-4-[(2S)-2-methylbutyl]-2-(2-methylpropyl)-8-propylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2S)-4-[(2S)-2-methylbutyl]-2-(2-methylpropyl)-8-propylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID97478838
Molecular FormulaC19H37N3O3S
Molecular Weight387.59 g/mol
Exact Mass387.26
IUPAC Name(2S)-4-[(2S)-2-methylbutyl]-2-(2-methylpropyl)-8-propylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCCCS(=O)(=O)N1CCC2(CC1)N[C@@H](CC(C)C)C(=O)N2C[C@@H](C)CC
InChIInChI=1S/C19H37N3O3S/c1-6-12-26(24,25)21-10-8-19(9-11-21)20-17(13-15(3)4)18(23)22(19)14-16(5)7-2/h15-17,20H,6-14H2,1-5H3/t16-,17-/m0/s1
InChIKeyLPWWYBKMAFXABI-IRXDYDNUSA-N
XLogP2.41
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-8-ethylsulfonyl-4-(2-methoxyethyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 97478819
8-(furan-2-carbonyl)-4-(2-methylbutyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 42824576
(2R)-8-(benzenesulfonyl)-2-benzyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146007
(2S)-N-(2-fluorophenyl)-4-[(2R)-2-methylbutyl]-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93147598
(2R)-4-[(2S)-2-methylbutyl]-N-(3-methylphenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93147609
(2R)-2-benzyl-8-(4-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146003
(2R)-8-(4-fluorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145331
(2S)-8-(cyclopentanecarbonyl)-4-ethyl-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93147550
(2R)-2-[(2R)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 98626253
(2S)-2-methyl-4-[(2S)-2-methylbutyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145941
(2R)-2-(2-methylpropyl)-8-propan-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 97478821
(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146507

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2S)-2-methylbutyl]-2-(2-methylpropyl)-8-propylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2S)-4-[(2S)-2-methylbutyl]-2-(2-methylpropyl)-8-propylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 97478838) is (2S)-4-[(2S)-2-methylbutyl]-2-(2-methylpropyl)-8-propylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2S)-4-[(2S)-2-methylbutyl]-2-(2-methylpropyl)-8-propylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2S)-4-[(2S)-2-methylbutyl]-2-(2-methylpropyl)-8-propylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one is CCCS(=O)(=O)N1CCC2(CC1)N[C@@H](CC(C)C)C(=O)N2C[C@@H](C)CC.
What is the InChIKey of (2S)-4-[(2S)-2-methylbutyl]-2-(2-methylpropyl)-8-propylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is LPWWYBKMAFXABI-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H37N3O3S/c1-6-12-26(24,25)21-10-8-19(9-11-21)20-17(13-15(3)4)18(23)22(19)14-16(5)7-2/h15-17,20H,6-14H2,1-5H3/t16-,17-/m0/s1.
What are the key properties of (2S)-4-[(2S)-2-methylbutyl]-2-(2-methylpropyl)-8-propylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
(2S)-4-[(2S)-2-methylbutyl]-2-(2-methylpropyl)-8-propylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 387.59 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2S)-2-methylbutyl]-2-(2-methylpropyl)-8-propylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 97478838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).