N-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide

C15H27NO4S — CID 136581169

IUPACN-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide
SMILESCC(C)[C@H](NC(=O)C1CC12CCS(=O)(=O)CC2)C(C)(C)O
InChIInChI=1S/C15H27NO4S/c1-10(2)12(14(3,4)18)16-13(17)11-9-15(11)5-7-21(19,20)8-6-15/h10-12,18H,5-9H2,1-4H3,(H,16,17)/t11?,12-/m0/s1
InChIKeyNKDGSLUBASRCIV-KIYNQFGBSA-N
MW317.45 g/mol
LogP1.11
Rot. Bonds4

About N-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide

N-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide (PubChem CID 136581169) has the molecular formula C15H27NO4S and a molecular weight of 317.45 g/mol. Its IUPAC name is N-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide
PubChem CID136581169
Molecular FormulaC15H27NO4S
Molecular Weight317.45 g/mol
Exact Mass317.17
IUPAC NameN-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide
SMILESCC(C)[C@H](NC(=O)C1CC12CCS(=O)(=O)CC2)C(C)(C)O
InChIInChI=1S/C15H27NO4S/c1-10(2)12(14(3,4)18)16-13(17)11-9-15(11)5-7-21(19,20)8-6-15/h10-12,18H,5-9H2,1-4H3,(H,16,17)/t11?,12-/m0/s1
InChIKeyNKDGSLUBASRCIV-KIYNQFGBSA-N
XLogP1.11
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide with MolForge

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Related Compounds

2-cyclopropylsulfonyl-N-(2-hydroxy-2,3-dimethylpentyl)-2-methylpropanamide
CID 121527055
2-(6-Azaspiro[2.5]octane-2-carbonylamino)-4-methylsulfonylbutanoic acid
CID 64070567
4-(2-aminoethyl)-N-(1,1-dioxothian-4-yl)-5,5-dimethylhexanamide
CID 64357843
4-(2-aminoethyl)-N-(1,1-dioxothian-3-yl)-5,5-dimethylhexanamide
CID 64360549
4-Methylsulfonyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid
CID 66476646
N-(1,1-dioxothian-3-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 84585400
N-[(3R)-1,1-dioxothian-3-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 97219737
N-[(3S)-1,1-dioxothian-3-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 97219738
N-(1-hydroxy-4-methylpentan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 104520433
N-(2-hydroxy-2-methylbutyl)-1,1-dioxothiane-2-carboxamide
CID 104520474
N-(2-hydroxy-2,4-dimethylpentyl)-1,1-dioxothiane-2-carboxamide
CID 104520509
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1,1-dioxothiane-2-carboxamide
CID 104520518

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide?
The IUPAC name of N-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide (CID 136581169) is N-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide is CC(C)[C@H](NC(=O)C1CC12CCS(=O)(=O)CC2)C(C)(C)O.
What is the InChIKey of N-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide?
The InChIKey is NKDGSLUBASRCIV-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H27NO4S/c1-10(2)12(14(3,4)18)16-13(17)11-9-15(11)5-7-21(19,20)8-6-15/h10-12,18H,5-9H2,1-4H3,(H,16,17)/t11?,12-/m0/s1.
What are the key properties of N-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide?
N-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide has a molecular weight of 317.45 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 136581169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).