methyl 4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]morpholine-2-carboxylate

C12H21N3O5S — CID 78926794

IUPACmethyl 4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]morpholine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)C(CCSC)NC(N)=O)CCO1
InChIInChI=1S/C12H21N3O5S/c1-19-11(17)9-7-15(4-5-20-9)10(16)8(3-6-21-2)14-12(13)18/h8-9H,3-7H2,1-2H3,(H3,13,14,18)
InChIKeyODFBNKIRKVYTHW-UHFFFAOYSA-N
MW319.38 g/mol
LogP-0.82
Rot. Bonds6

About methyl 4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]morpholine-2-carboxylate

methyl 4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]morpholine-2-carboxylate (PubChem CID 78926794) has the molecular formula C12H21N3O5S and a molecular weight of 319.38 g/mol. Its IUPAC name is methyl 4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]morpholine-2-carboxylate
PubChem CID78926794
Molecular FormulaC12H21N3O5S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Namemethyl 4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]morpholine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)C(CCSC)NC(N)=O)CCO1
InChIInChI=1S/C12H21N3O5S/c1-19-11(17)9-7-15(4-5-20-9)10(16)8(3-6-21-2)14-12(13)18/h8-9H,3-7H2,1-2H3,(H3,13,14,18)
InChIKeyODFBNKIRKVYTHW-UHFFFAOYSA-N
XLogP-0.82
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]morpholine-2-carboxylate with MolForge

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Related Compounds

2-[(2-methoxycarbonylmorpholine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 115535345
(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea
CID 60634739
methyl 4-(3-amino-2-methyl-3-sulfanylidenepropanoyl)morpholine-2-carboxylate
CID 113330530
[1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 112627501
methyl 4-(2-bromo-3-methylbutanoyl)morpholine-2-carboxylate
CID 115534240
methyl 4-(2-cyclopropylpropanoyl)morpholine-2-carboxylate
CID 79506957
2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid
CID 43521348
2-[(2-methoxycarbonylmorpholine-4-carbonyl)amino]butanedioic acid
CID 115535343
(2S)-4-hydroxy-2-[(2-methoxycarbonylmorpholine-4-carbonyl)amino]butanoic acid
CID 107828590
methyl 4-(2-acetamidoacetyl)morpholine-2-carboxylate
CID 78927137
[1-(4-hydroxy-1,2-oxazolidin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 112736699
[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 102785841

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]morpholine-2-carboxylate?
The IUPAC name of methyl 4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]morpholine-2-carboxylate (CID 78926794) is methyl 4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]morpholine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]morpholine-2-carboxylate?
The canonical SMILES for methyl 4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]morpholine-2-carboxylate is COC(=O)C1CN(C(=O)C(CCSC)NC(N)=O)CCO1.
What is the InChIKey of methyl 4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]morpholine-2-carboxylate?
The InChIKey is ODFBNKIRKVYTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5S/c1-19-11(17)9-7-15(4-5-20-9)10(16)8(3-6-21-2)14-12(13)18/h8-9H,3-7H2,1-2H3,(H3,13,14,18).
What are the key properties of methyl 4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]morpholine-2-carboxylate?
methyl 4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]morpholine-2-carboxylate has a molecular weight of 319.38 g/mol, XLogP of -0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]morpholine-2-carboxylate is sourced from PubChem (CID 78926794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).