Methyl N-(tert-butoxycarbonyl)glycylmethioninate

HCID 334754

Notes Reactions

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Basic information

CAS: 31008-33-0
Standard SMILES: COC(=O)C(CCSC)NC(=O)CNC(=O)OC(C)(C)C
InChIKey: ADNDMWJTOZXKCQ-UHFFFAOYSA-N
Molecular formula: C13H24N2O5S
Average molar mass: 320.41 g/mol
Monoisotopic mass: 320.14059304

Names & identifiers

Preferred name: Methyl N-(tert-butoxycarbonyl)glycylmethioninate
IUPAC: methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methylsulfanylbutanoate

Names & synonyms

NSC34135231008-33-0SCHEMBL2251945DTXSID90319178NSC-341352DS-011453Methyl N-(tert-butoxycarbonyl)glycylmethioninatemethyl 4-methylsulfanyl-2-[[2-(tert-butoxycarbonylamino)acetyl]amino]butanoate

Database identifiers

CAS: 31008-33-0
PubChem CID: 334754
DTXSID: DTXSID90319178

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 119 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 10
Heavy atoms: 21
Formal charge: 0
Complexity: 368

Related reactions

2 records

New reaction record

HRID 109576As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 2318926As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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