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

C11H20N2O4S — CID 103160015

IUPAC3-methoxy-4-[(2-methylthiomorpholine-4-carbonyl)amino]butanoic acid
SMILESCOC(CNC(=O)N1CCSC(C)C1)CC(=O)O
InChIInChI=1S/C11H20N2O4S/c1-8-7-13(3-4-18-8)11(16)12-6-9(17-2)5-10(14)15/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyMMYZRLZJBBIIQO-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.62
Rot. Bonds5

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

3-methoxy-4-[(2-methylthiomorpholine-4-carbonyl)amino]butanoic acid (PubChem CID 103160015) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-methoxy-4-[(2-methylthiomorpholine-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(2-methylthiomorpholine-4-carbonyl)amino]butanoic acid
PubChem CID103160015
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name3-methoxy-4-[(2-methylthiomorpholine-4-carbonyl)amino]butanoic acid
SMILESCOC(CNC(=O)N1CCSC(C)C1)CC(=O)O
InChIInChI=1S/C11H20N2O4S/c1-8-7-13(3-4-18-8)11(16)12-6-9(17-2)5-10(14)15/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyMMYZRLZJBBIIQO-UHFFFAOYSA-N
XLogP0.62
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-3-methoxybutanoic acid
CID 103159409
3-methoxy-4-[(3-methoxy-4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 103160151
3-methoxy-4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 103159678
4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-methoxybutanoic acid
CID 103159359
4-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3-methoxybutanoic acid
CID 103158808
3-methoxy-4-[(3-methylthiomorpholine-4-carbonyl)amino]butanoic acid
CID 103159466
4-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]-3-methoxybutanoic acid
CID 106836750
3-methoxy-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
CID 103159795
4-(8-azaspiro[4.5]decane-8-carbonylamino)-3-methoxybutanoic acid
CID 103159355
3-methoxy-4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid
CID 103159285
3-methoxy-4-[(4-propan-2-ylazepane-1-carbonyl)amino]butanoic acid
CID 103159491
N-butyl-2-methylthiomorpholine-4-carboxamide
CID 115612052

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(2-methylthiomorpholine-4-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methoxy-4-[(2-methylthiomorpholine-4-carbonyl)amino]butanoic acid (CID 103160015) is 3-methoxy-4-[(2-methylthiomorpholine-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[(2-methylthiomorpholine-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[(2-methylthiomorpholine-4-carbonyl)amino]butanoic acid is COC(CNC(=O)N1CCSC(C)C1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[(2-methylthiomorpholine-4-carbonyl)amino]butanoic acid?
The InChIKey is MMYZRLZJBBIIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-8-7-13(3-4-18-8)11(16)12-6-9(17-2)5-10(14)15/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 3-methoxy-4-[(2-methylthiomorpholine-4-carbonyl)amino]butanoic acid?
3-methoxy-4-[(2-methylthiomorpholine-4-carbonyl)amino]butanoic acid has a molecular weight of 276.36 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(2-methylthiomorpholine-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 103160015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).