methyl 2-[(1-formamido-2-methylpropan-2-yl)oxymethylsulfanyl]acetate

C9H17NO4S — CID 177106212

IUPACmethyl 2-[(1-formamido-2-methylpropan-2-yl)oxymethylsulfanyl]acetate
SMILESCOC(=O)CSCOC(C)(C)CNC=O
InChIInChI=1S/C9H17NO4S/c1-9(2,5-10-6-11)14-7-15-4-8(12)13-3/h6H,4-5,7H2,1-3H3,(H,10,11)
InChIKeyMBYFSRBWWSDAHO-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.39
Rot. Bonds8

About methyl 2-[(1-formamido-2-methylpropan-2-yl)oxymethylsulfanyl]acetate

methyl 2-[(1-formamido-2-methylpropan-2-yl)oxymethylsulfanyl]acetate (PubChem CID 177106212) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is methyl 2-[(1-formamido-2-methylpropan-2-yl)oxymethylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1-formamido-2-methylpropan-2-yl)oxymethylsulfanyl]acetate
PubChem CID177106212
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Namemethyl 2-[(1-formamido-2-methylpropan-2-yl)oxymethylsulfanyl]acetate
SMILESCOC(=O)CSCOC(C)(C)CNC=O
InChIInChI=1S/C9H17NO4S/c1-9(2,5-10-6-11)14-7-15-4-8(12)13-3/h6H,4-5,7H2,1-3H3,(H,10,11)
InChIKeyMBYFSRBWWSDAHO-UHFFFAOYSA-N
XLogP0.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 129987378
2-Methylsulfanylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 118522707
Methyl 2-[(1-formamido-2-methylpropan-2-yl)oxymethylsulfonylmethylsulfanyl]acetate
CID 177106185
Methyl 2-[2-[2-(1-formamido-2-methylpropan-2-yl)oxyethylcarbamoylamino]ethylsulfanyl]acetate
CID 177106218
Methyl 2-[(1-formamido-2-methylpropan-2-yl)oxymethylsulfonyl]acetate
CID 177106226
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylacetate
CID 16221432
Methyl 2-[[(1,1-dimethylethoxy)carbonyl]amino]-2-[(1-methylethyl)thio]acetate
CID 16221666
2-[2-[(2-Methoxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104759094
2-[2-[(2-Ethoxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 114940643

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-formamido-2-methylpropan-2-yl)oxymethylsulfanyl]acetate?
The IUPAC name of methyl 2-[(1-formamido-2-methylpropan-2-yl)oxymethylsulfanyl]acetate (CID 177106212) is methyl 2-[(1-formamido-2-methylpropan-2-yl)oxymethylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[(1-formamido-2-methylpropan-2-yl)oxymethylsulfanyl]acetate?
The canonical SMILES for methyl 2-[(1-formamido-2-methylpropan-2-yl)oxymethylsulfanyl]acetate is COC(=O)CSCOC(C)(C)CNC=O.
What is the InChIKey of methyl 2-[(1-formamido-2-methylpropan-2-yl)oxymethylsulfanyl]acetate?
The InChIKey is MBYFSRBWWSDAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-9(2,5-10-6-11)14-7-15-4-8(12)13-3/h6H,4-5,7H2,1-3H3,(H,10,11).
What are the key properties of methyl 2-[(1-formamido-2-methylpropan-2-yl)oxymethylsulfanyl]acetate?
methyl 2-[(1-formamido-2-methylpropan-2-yl)oxymethylsulfanyl]acetate has a molecular weight of 235.30 g/mol, XLogP of 0.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-formamido-2-methylpropan-2-yl)oxymethylsulfanyl]acetate is sourced from PubChem (CID 177106212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).