4-methyl-2-(thiomorpholine-4-carbonylamino)pentanoic acid

C11H20N2O3S — CID 18917807

IUPAC4-methyl-2-(thiomorpholine-4-carbonylamino)pentanoic acid
SMILESCC(C)CC(NC(=O)N1CCSCC1)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-8(2)7-9(10(14)15)12-11(16)13-3-5-17-6-4-13/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyFPIVVIMDTRTALP-UHFFFAOYSA-N
MW260.36 g/mol
LogP1.24
Rot. Bonds4

About 4-methyl-2-(thiomorpholine-4-carbonylamino)pentanoic acid

4-methyl-2-(thiomorpholine-4-carbonylamino)pentanoic acid (PubChem CID 18917807) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-methyl-2-(thiomorpholine-4-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(thiomorpholine-4-carbonylamino)pentanoic acid
PubChem CID18917807
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name4-methyl-2-(thiomorpholine-4-carbonylamino)pentanoic acid
SMILESCC(C)CC(NC(=O)N1CCSCC1)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-8(2)7-9(10(14)15)12-11(16)13-3-5-17-6-4-13/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyFPIVVIMDTRTALP-UHFFFAOYSA-N
XLogP1.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-3-Methyl-2-[(4-methyl-piperidine-1-carbonyl)-amino]-pentanoic acid
CID 16682089
(S)-2-(3-((S)-1-Carboxy-3-(methylthio)propyl)ureido)-4-methylpentanoic acid
CID 46227580
(S)-2-(3-((S)-1-Methoxy-4-methyl-1-oxopentan-2-yl)ureido)-4-(methylthio)butanoic acid
CID 46227590
N-[(4-methylpiperidin-1-yl)carbonyl]isoleucine
CID 4407689
N-[(4-methylpiperidin-1-yl)carbonyl]-D-leucine
CID 7692578
N-[(3,5-dimethylpiperidin-1-yl)carbonyl]-L-leucine
CID 17579063
(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65530203
4-Methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65530406
4-Methylsulfanyl-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65531751
(2S)-4-methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65532537
(2S)-4-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
CID 103996312
4-Methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
CID 103996315

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(thiomorpholine-4-carbonylamino)pentanoic acid?
The IUPAC name of 4-methyl-2-(thiomorpholine-4-carbonylamino)pentanoic acid (CID 18917807) is 4-methyl-2-(thiomorpholine-4-carbonylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(thiomorpholine-4-carbonylamino)pentanoic acid?
The canonical SMILES for 4-methyl-2-(thiomorpholine-4-carbonylamino)pentanoic acid is CC(C)CC(NC(=O)N1CCSCC1)C(=O)O.
What is the InChIKey of 4-methyl-2-(thiomorpholine-4-carbonylamino)pentanoic acid?
The InChIKey is FPIVVIMDTRTALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-8(2)7-9(10(14)15)12-11(16)13-3-5-17-6-4-13/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 4-methyl-2-(thiomorpholine-4-carbonylamino)pentanoic acid?
4-methyl-2-(thiomorpholine-4-carbonylamino)pentanoic acid has a molecular weight of 260.36 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(thiomorpholine-4-carbonylamino)pentanoic acid is sourced from PubChem (CID 18917807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).