methyl 2-(2-carbamoylaziridin-1-yl)-4-methylsulfanylbutanoate

C9H16N2O3S — CID 23271461

IUPACmethyl 2-(2-carbamoylaziridin-1-yl)-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)N1CC1C(N)=O
InChIInChI=1S/C9H16N2O3S/c1-14-9(13)6(3-4-15-2)11-5-7(11)8(10)12/h6-7H,3-5H2,1-2H3,(H2,10,12)
InChIKeyKTEMKCOWBIKGJP-UHFFFAOYSA-N
MW232.30 g/mol
LogP-0.55
Rot. Bonds6

About methyl 2-(2-carbamoylaziridin-1-yl)-4-methylsulfanylbutanoate

methyl 2-(2-carbamoylaziridin-1-yl)-4-methylsulfanylbutanoate (PubChem CID 23271461) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is methyl 2-(2-carbamoylaziridin-1-yl)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-(2-carbamoylaziridin-1-yl)-4-methylsulfanylbutanoate
PubChem CID23271461
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Namemethyl 2-(2-carbamoylaziridin-1-yl)-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)N1CC1C(N)=O
InChIInChI=1S/C9H16N2O3S/c1-14-9(13)6(3-4-15-2)11-5-7(11)8(10)12/h6-7H,3-5H2,1-2H3,(H2,10,12)
InChIKeyKTEMKCOWBIKGJP-UHFFFAOYSA-N
XLogP-0.55
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690223
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229
methyl (2S)-2-[[(1R,5S)-3-carbamoyl-5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoate
CID 70928007
methyl (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylsulfanylbutanoate
CID 11900566
hexyl (2R)-1-[(2R)-1-methoxy-1-oxobutan-2-yl]aziridine-2-carboxylate
CID 98247913
methyl (2S)-2-[2-(hydroxymethyl)pyrrol-1-yl]-4-methylsulfanylbutanoate
CID 142750639
methyl (2S)-2-amino-4-methylsulfanylbutanoate;platinum(2+);dichloride
CID 138397899
methyl 2-(methylamino)-4-methylsulfanylbutanoate
CID 23436119
(2S)-1-[(2S)-2-(methylamino)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxamide
CID 164883606
(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxamide
CID 54233677
2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 54960068
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 168695770

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-carbamoylaziridin-1-yl)-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-(2-carbamoylaziridin-1-yl)-4-methylsulfanylbutanoate (CID 23271461) is methyl 2-(2-carbamoylaziridin-1-yl)-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-(2-carbamoylaziridin-1-yl)-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-(2-carbamoylaziridin-1-yl)-4-methylsulfanylbutanoate is COC(=O)C(CCSC)N1CC1C(N)=O.
What is the InChIKey of methyl 2-(2-carbamoylaziridin-1-yl)-4-methylsulfanylbutanoate?
The InChIKey is KTEMKCOWBIKGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-14-9(13)6(3-4-15-2)11-5-7(11)8(10)12/h6-7H,3-5H2,1-2H3,(H2,10,12).
What are the key properties of methyl 2-(2-carbamoylaziridin-1-yl)-4-methylsulfanylbutanoate?
methyl 2-(2-carbamoylaziridin-1-yl)-4-methylsulfanylbutanoate has a molecular weight of 232.30 g/mol, XLogP of -0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-carbamoylaziridin-1-yl)-4-methylsulfanylbutanoate is sourced from PubChem (CID 23271461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).