(3S)-3-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-5-methylhexanoic acid

C15H28N2O3S — CID 104874826

IUPAC(3S)-3-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)N1CCSC(C)(C)C1)CC(=O)O
InChIInChI=1S/C15H28N2O3S/c1-11(2)7-12(8-13(18)19)9-16-14(20)17-5-6-21-15(3,4)10-17/h11-12H,5-10H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyGPEDJVCNPLVWQB-UHFFFAOYSA-N
MW316.47 g/mol
LogP2.66
Rot. Bonds6

About (3S)-3-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-5-methylhexanoic acid

(3S)-3-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-5-methylhexanoic acid (PubChem CID 104874826) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is (3S)-3-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-5-methylhexanoic acid
PubChem CID104874826
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Name(3S)-3-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)N1CCSC(C)(C)C1)CC(=O)O
InChIInChI=1S/C15H28N2O3S/c1-11(2)7-12(8-13(18)19)9-16-14(20)17-5-6-21-15(3,4)10-17/h11-12H,5-10H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyGPEDJVCNPLVWQB-UHFFFAOYSA-N
XLogP2.66
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

(3S)-3-[[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 103357069
2,2-dimethyl-N-(2-methyl-3-methylsulfanylpropyl)thiomorpholine-4-carboxamide
CID 75377524
3-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-methoxypropanoic acid
CID 114144770
2-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107474715
3-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-5-methylhexanoic acid
CID 114411666
(2S)-4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-hydroxybutanoic acid
CID 114007751
(2R)-1-(2,2-dimethylthiomorpholin-4-yl)-2-hydroxypropan-1-one
CID 130736766
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
3-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]pentanoic acid
CID 81069891
4-(2,2-dimethylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 115910476
N-tert-butyl-2,2-dimethylthiomorpholine-4-carboxamide
CID 115695171
N',2,2-trimethyl-N-(4-methyl-2-morpholin-4-ylpentyl)thiomorpholine-4-carboximidamide
CID 109487585

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-5-methylhexanoic acid (CID 104874826) is (3S)-3-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-5-methylhexanoic acid is CC(C)CC(CNC(=O)N1CCSC(C)(C)C1)CC(=O)O.
What is the InChIKey of (3S)-3-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-5-methylhexanoic acid?
The InChIKey is GPEDJVCNPLVWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-11(2)7-12(8-13(18)19)9-16-14(20)17-5-6-21-15(3,4)10-17/h11-12H,5-10H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of (3S)-3-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-5-methylhexanoic acid?
(3S)-3-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-5-methylhexanoic acid has a molecular weight of 316.47 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 104874826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).