3-methyl-2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]butanoic acid

C13H22N2O5S — CID 43353984

IUPAC3-methyl-2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)CSCC(=O)N1CCOCC1)C(=O)O
InChIInChI=1S/C13H22N2O5S/c1-9(2)12(13(18)19)14-10(16)7-21-8-11(17)15-3-5-20-6-4-15/h9,12H,3-8H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyPQCGIBZFMGGNJS-UHFFFAOYSA-N
MW318.40 g/mol
LogP-0.20
Rot. Bonds7

About 3-methyl-2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]butanoic acid

3-methyl-2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]butanoic acid (PubChem CID 43353984) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-methyl-2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]butanoic acid
PubChem CID43353984
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name3-methyl-2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)CSCC(=O)N1CCOCC1)C(=O)O
InChIInChI=1S/C13H22N2O5S/c1-9(2)12(13(18)19)14-10(16)7-21-8-11(17)15-3-5-20-6-4-15/h9,12H,3-8H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyPQCGIBZFMGGNJS-UHFFFAOYSA-N
XLogP-0.20
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]butanoic acid (CID 43353984) is 3-methyl-2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]butanoic acid is CC(C)C(NC(=O)CSCC(=O)N1CCOCC1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]butanoic acid?
The InChIKey is PQCGIBZFMGGNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-9(2)12(13(18)19)14-10(16)7-21-8-11(17)15-3-5-20-6-4-15/h9,12H,3-8H2,1-2H3,(H,14,16)(H,18,19).
What are the key properties of 3-methyl-2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]butanoic acid?
3-methyl-2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]butanoic acid has a molecular weight of 318.40 g/mol, XLogP of -0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]butanoic acid is sourced from PubChem (CID 43353984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).