2-[4-(4-methylhexan-2-ylcarbamoyl)thiomorpholin-3-yl]acetic acid

C14H26N2O3S — CID 66420204

IUPAC2-[4-(4-methylhexan-2-ylcarbamoyl)thiomorpholin-3-yl]acetic acid
SMILESCCC(C)CC(C)NC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C14H26N2O3S/c1-4-10(2)7-11(3)15-14(19)16-5-6-20-9-12(16)8-13(17)18/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyFZNJTRSTKZKOKF-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.41
Rot. Bonds6

About 2-[4-(4-methylhexan-2-ylcarbamoyl)thiomorpholin-3-yl]acetic acid

2-[4-(4-methylhexan-2-ylcarbamoyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66420204) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-[4-(4-methylhexan-2-ylcarbamoyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methylhexan-2-ylcarbamoyl)thiomorpholin-3-yl]acetic acid
PubChem CID66420204
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name2-[4-(4-methylhexan-2-ylcarbamoyl)thiomorpholin-3-yl]acetic acid
SMILESCCC(C)CC(C)NC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C14H26N2O3S/c1-4-10(2)7-11(3)15-14(19)16-5-6-20-9-12(16)8-13(17)18/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyFZNJTRSTKZKOKF-UHFFFAOYSA-N
XLogP2.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 106431584
2-[4-(5,5,5-Trifluoropentylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 115521379
N-[(3,5-dimethylpiperidin-1-yl)carbonyl]-L-methionine
CID 16405265
4-Methyl-2-(thiomorpholine-4-carbonylamino)pentanoic acid
CID 18917807
(2S)-4-methyl-2-(thiomorpholine-4-carbonylamino)pentanoic acid
CID 53811444
(2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2031770
2-[(4-Methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 4025737
N-[(3,5-dimethyl-1-piperidinyl)carbonyl]methionine
CID 4869401
2-[(4-Carbamoylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 4906300
1-[(1-Carboxy-3-methylsulfanylpropyl)carbamoyl]piperidine-4-carboxylic acid
CID 4906563
(S)-2-((3S,5R)-3,5-dimethylpiperidine-1-carboxamido)-4-(methylthio)butanoic acid
CID 7096770
(2S)-2-[[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 7096772

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylhexan-2-ylcarbamoyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-methylhexan-2-ylcarbamoyl)thiomorpholin-3-yl]acetic acid (CID 66420204) is 2-[4-(4-methylhexan-2-ylcarbamoyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-methylhexan-2-ylcarbamoyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-methylhexan-2-ylcarbamoyl)thiomorpholin-3-yl]acetic acid is CCC(C)CC(C)NC(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-(4-methylhexan-2-ylcarbamoyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is FZNJTRSTKZKOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-4-10(2)7-11(3)15-14(19)16-5-6-20-9-12(16)8-13(17)18/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-[4-(4-methylhexan-2-ylcarbamoyl)thiomorpholin-3-yl]acetic acid?
2-[4-(4-methylhexan-2-ylcarbamoyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 302.44 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylhexan-2-ylcarbamoyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66420204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).