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

C13H25N3O5S — CID 177106218

IUPACmethyl 2-[2-[2-(1-formamido-2-methylpropan-2-yl)oxyethylcarbamoylamino]ethylsulfanyl]acetate
SMILESCOC(=O)CSCCNC(=O)NCCOC(C)(C)CNC=O
InChIInChI=1S/C13H25N3O5S/c1-13(2,9-14-10-17)21-6-4-15-12(19)16-5-7-22-8-11(18)20-3/h10H,4-9H2,1-3H3,(H,14,17)(H2,15,16,19)
InChIKeyDAPPRCZSPHJYAG-UHFFFAOYSA-N
MW335.43 g/mol
LogP-0.27
Rot. Bonds12

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

methyl 2-[2-[2-(1-formamido-2-methylpropan-2-yl)oxyethylcarbamoylamino]ethylsulfanyl]acetate (PubChem CID 177106218) has the molecular formula C13H25N3O5S and a molecular weight of 335.43 g/mol. Its IUPAC name is methyl 2-[2-[2-(1-formamido-2-methylpropan-2-yl)oxyethylcarbamoylamino]ethylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(1-formamido-2-methylpropan-2-yl)oxyethylcarbamoylamino]ethylsulfanyl]acetate
PubChem CID177106218
Molecular FormulaC13H25N3O5S
Molecular Weight335.43 g/mol
Exact Mass335.15
IUPAC Namemethyl 2-[2-[2-(1-formamido-2-methylpropan-2-yl)oxyethylcarbamoylamino]ethylsulfanyl]acetate
SMILESCOC(=O)CSCCNC(=O)NCCOC(C)(C)CNC=O
InChIInChI=1S/C13H25N3O5S/c1-13(2,9-14-10-17)21-6-4-15-12(19)16-5-7-22-8-11(18)20-3/h10H,4-9H2,1-3H3,(H,14,17)(H2,15,16,19)
InChIKeyDAPPRCZSPHJYAG-UHFFFAOYSA-N
XLogP-0.27
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(1-formamido-2-methylpropan-2-yl)oxyethylcarbamoylamino]ethylsulfanyl]acetate?
The IUPAC name of methyl 2-[2-[2-(1-formamido-2-methylpropan-2-yl)oxyethylcarbamoylamino]ethylsulfanyl]acetate (CID 177106218) is methyl 2-[2-[2-(1-formamido-2-methylpropan-2-yl)oxyethylcarbamoylamino]ethylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(1-formamido-2-methylpropan-2-yl)oxyethylcarbamoylamino]ethylsulfanyl]acetate?
The canonical SMILES for methyl 2-[2-[2-(1-formamido-2-methylpropan-2-yl)oxyethylcarbamoylamino]ethylsulfanyl]acetate is COC(=O)CSCCNC(=O)NCCOC(C)(C)CNC=O.
What is the InChIKey of methyl 2-[2-[2-(1-formamido-2-methylpropan-2-yl)oxyethylcarbamoylamino]ethylsulfanyl]acetate?
The InChIKey is DAPPRCZSPHJYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O5S/c1-13(2,9-14-10-17)21-6-4-15-12(19)16-5-7-22-8-11(18)20-3/h10H,4-9H2,1-3H3,(H,14,17)(H2,15,16,19).
What are the key properties of methyl 2-[2-[2-(1-formamido-2-methylpropan-2-yl)oxyethylcarbamoylamino]ethylsulfanyl]acetate?
methyl 2-[2-[2-(1-formamido-2-methylpropan-2-yl)oxyethylcarbamoylamino]ethylsulfanyl]acetate has a molecular weight of 335.43 g/mol, XLogP of -0.27, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(1-formamido-2-methylpropan-2-yl)oxyethylcarbamoylamino]ethylsulfanyl]acetate is sourced from PubChem (CID 177106218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).