methyl 2-[[2-(cyanomethylsulfanyl)acetyl]-propan-2-ylamino]acetate

C10H16N2O3S — CID 55028892

IUPACmethyl 2-[[2-(cyanomethylsulfanyl)acetyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)CSCC#N)C(C)C
InChIInChI=1S/C10H16N2O3S/c1-8(2)12(6-10(14)15-3)9(13)7-16-5-4-11/h8H,5-7H2,1-3H3
InChIKeyNQYFALDKDOSUJY-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.65
Rot. Bonds6

About methyl 2-[[2-(cyanomethylsulfanyl)acetyl]-propan-2-ylamino]acetate

methyl 2-[[2-(cyanomethylsulfanyl)acetyl]-propan-2-ylamino]acetate (PubChem CID 55028892) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is methyl 2-[[2-(cyanomethylsulfanyl)acetyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(cyanomethylsulfanyl)acetyl]-propan-2-ylamino]acetate
PubChem CID55028892
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Namemethyl 2-[[2-(cyanomethylsulfanyl)acetyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)CSCC#N)C(C)C
InChIInChI=1S/C10H16N2O3S/c1-8(2)12(6-10(14)15-3)9(13)7-16-5-4-11/h8H,5-7H2,1-3H3
InChIKeyNQYFALDKDOSUJY-UHFFFAOYSA-N
XLogP0.65
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-aminopropanoyl(propan-2-yl)amino]acetate
CID 60946562
methyl 2-[3,3-dimethylbutanoyl(propan-2-yl)amino]acetate
CID 60766662
methyl 2-[(2-cyano-2-methylpropanoyl)-propan-2-ylamino]acetate
CID 55206623
methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]acetate
CID 43431550
methyl 2-[3-methylpentanoyl(propan-2-yl)amino]acetate
CID 114875753
methyl 2-[(2-cyclohexylacetyl)-propan-2-ylamino]acetate
CID 54945823
methyl 2-[propan-2-yl-(2-thiophen-2-ylsulfanylacetyl)amino]acetate
CID 54942369
ethyl 2-[(2-butylsulfanylacetyl)-propan-2-ylamino]acetate
CID 54900902
methyl 2-[(5-amino-4-methylpentanoyl)-propan-2-ylamino]acetate
CID 82011060
ethane;ethyl 2-[(2-cyanoacetyl)-propan-2-ylamino]acetate
CID 170570680
methyl 2-[3-(ethylamino)butanoyl-propan-2-ylamino]acetate
CID 62838511
2-[[2-(carboxymethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid
CID 120581080

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(cyanomethylsulfanyl)acetyl]-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[[2-(cyanomethylsulfanyl)acetyl]-propan-2-ylamino]acetate (CID 55028892) is methyl 2-[[2-(cyanomethylsulfanyl)acetyl]-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[[2-(cyanomethylsulfanyl)acetyl]-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[[2-(cyanomethylsulfanyl)acetyl]-propan-2-ylamino]acetate is COC(=O)CN(C(=O)CSCC#N)C(C)C.
What is the InChIKey of methyl 2-[[2-(cyanomethylsulfanyl)acetyl]-propan-2-ylamino]acetate?
The InChIKey is NQYFALDKDOSUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-8(2)12(6-10(14)15-3)9(13)7-16-5-4-11/h8H,5-7H2,1-3H3.
What are the key properties of methyl 2-[[2-(cyanomethylsulfanyl)acetyl]-propan-2-ylamino]acetate?
methyl 2-[[2-(cyanomethylsulfanyl)acetyl]-propan-2-ylamino]acetate has a molecular weight of 244.32 g/mol, XLogP of 0.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(cyanomethylsulfanyl)acetyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 55028892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).