2-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid

C15H28N2O3S — CID 107474715

IUPAC2-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNC(=O)N1CCSC(C)(C)C1)C(=O)O
InChIInChI=1S/C15H28N2O3S/c1-14(2,3)8-11(12(18)19)9-16-13(20)17-6-7-21-15(4,5)10-17/h11H,6-10H2,1-5H3,(H,16,20)(H,18,19)
InChIKeyJGQCNEPOWOLBSV-UHFFFAOYSA-N
MW316.47 g/mol
LogP2.66
Rot. Bonds4

About 2-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid

2-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid (PubChem CID 107474715) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is 2-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
PubChem CID107474715
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Name2-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNC(=O)N1CCSC(C)(C)C1)C(=O)O
InChIInChI=1S/C15H28N2O3S/c1-14(2,3)8-11(12(18)19)9-16-13(20)17-6-7-21-15(4,5)10-17/h11H,6-10H2,1-5H3,(H,16,20)(H,18,19)
InChIKeyJGQCNEPOWOLBSV-UHFFFAOYSA-N
XLogP2.66
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-methoxypropanoic acid
CID 114144770
2-[[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]methyl]butanoic acid
CID 107457531
(2S)-4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-hydroxybutanoic acid
CID 114007751
4,4-dimethyl-2-[(morpholine-4-carbonylamino)methyl]pentanoic acid
CID 107473765
2,2-dimethyl-N-(2-methyl-3-methylsulfanylpropyl)thiomorpholine-4-carboxamide
CID 75377524
N-tert-butyl-2,2-dimethylthiomorpholine-4-carboxamide
CID 115695171
(3S)-3-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 104874826
1-(2,2-dimethylthiomorpholin-4-yl)-2-(methylamino)ethanone;hydrochloride
CID 119791850
2,2-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiomorpholine-4-carboxamide
CID 71974909
4,4-dimethyl-2-[[(1-methylcyclohexyl)carbamoylamino]methyl]pentanoic acid
CID 107474278
2-anilino-1-(2,2-dimethylthiomorpholin-4-yl)ethanone
CID 113267007
4-(2,2-dimethylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 115910476

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid (CID 107474715) is 2-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid is CC(C)(C)CC(CNC(=O)N1CCSC(C)(C)C1)C(=O)O.
What is the InChIKey of 2-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is JGQCNEPOWOLBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-14(2,3)8-11(12(18)19)9-16-13(20)17-6-7-21-15(4,5)10-17/h11H,6-10H2,1-5H3,(H,16,20)(H,18,19).
What are the key properties of 2-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid?
2-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 316.47 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107474715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).