2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid

C11H20N2O3S — CID 65226480

IUPAC2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N1CCSCC1C)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-3-9(10(14)15)6-12-11(16)13-4-5-17-7-8(13)2/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyHIZXVZJLDCHPTE-UHFFFAOYSA-N
MW260.36 g/mol
LogP1.24
Rot. Bonds4

About 2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid

2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid (PubChem CID 65226480) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid
PubChem CID65226480
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N1CCSCC1C)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-3-9(10(14)15)6-12-11(16)13-4-5-17-7-8(13)2/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyHIZXVZJLDCHPTE-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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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid (CID 65226480) is 2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid is CCC(CNC(=O)N1CCSCC1C)C(=O)O.
What is the InChIKey of 2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid?
The InChIKey is HIZXVZJLDCHPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-3-9(10(14)15)6-12-11(16)13-4-5-17-7-8(13)2/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid?
2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]butanoic 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 2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65226480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).