[[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]methyldisulfanyl] 2-aminoacetate

C9H18N2O4S2 — CID 131976884

IUPAC[[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]methyldisulfanyl] 2-aminoacetate
SMILESCC(C)OC(=O)CN(C)CSSOC(=O)CN
InChIInChI=1S/C9H18N2O4S2/c1-7(2)14-9(13)5-11(3)6-16-17-15-8(12)4-10/h7H,4-6,10H2,1-3H3
InChIKeyGKQKVXISCSUZQF-UHFFFAOYSA-N
MW282.39 g/mol
LogP0.63
Rot. Bonds8

About [[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]methyldisulfanyl] 2-aminoacetate

[[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]methyldisulfanyl] 2-aminoacetate (PubChem CID 131976884) has the molecular formula C9H18N2O4S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is [[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]methyldisulfanyl] 2-aminoacetate.

Molecular Properties

Compound Name[[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]methyldisulfanyl] 2-aminoacetate
PubChem CID131976884
Molecular FormulaC9H18N2O4S2
Molecular Weight282.39 g/mol
Exact Mass282.07
IUPAC Name[[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]methyldisulfanyl] 2-aminoacetate
SMILESCC(C)OC(=O)CN(C)CSSOC(=O)CN
InChIInChI=1S/C9H18N2O4S2/c1-7(2)14-9(13)5-11(3)6-16-17-15-8(12)4-10/h7H,4-6,10H2,1-3H3
InChIKeyGKQKVXISCSUZQF-UHFFFAOYSA-N
XLogP0.63
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]methyldisulfanyl] 2-aminoacetate?
The IUPAC name of [[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]methyldisulfanyl] 2-aminoacetate (CID 131976884) is [[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]methyldisulfanyl] 2-aminoacetate.
What is the SMILES notation for [[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]methyldisulfanyl] 2-aminoacetate?
The canonical SMILES for [[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]methyldisulfanyl] 2-aminoacetate is CC(C)OC(=O)CN(C)CSSOC(=O)CN.
What is the InChIKey of [[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]methyldisulfanyl] 2-aminoacetate?
The InChIKey is GKQKVXISCSUZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S2/c1-7(2)14-9(13)5-11(3)6-16-17-15-8(12)4-10/h7H,4-6,10H2,1-3H3.
What are the key properties of [[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]methyldisulfanyl] 2-aminoacetate?
[[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]methyldisulfanyl] 2-aminoacetate has a molecular weight of 282.39 g/mol, XLogP of 0.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]methyldisulfanyl] 2-aminoacetate is sourced from PubChem (CID 131976884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).