ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

C13H25NO5 — CID 139916680

IUPACethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCCOC(=O)[C@H](CC)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO5/c1-7-10(11(15)18-8-2)14(9-17-6)12(16)19-13(3,4)5/h10H,7-9H2,1-6H3/t10-/m0/s1
InChIKeyFWFYNUPCQLCQCP-JTQLQIEISA-N
MW275.34 g/mol
LogP2.17
Rot. Bonds6

About ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (PubChem CID 139916680) has the molecular formula C13H25NO5 and a molecular weight of 275.34 g/mol. Its IUPAC name is ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
PubChem CID139916680
Molecular FormulaC13H25NO5
Molecular Weight275.34 g/mol
Exact Mass275.17
IUPAC Nameethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCCOC(=O)[C@H](CC)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO5/c1-7-10(11(15)18-8-2)14(9-17-6)12(16)19-13(3,4)5/h10H,7-9H2,1-6H3/t10-/m0/s1
InChIKeyFWFYNUPCQLCQCP-JTQLQIEISA-N
XLogP2.17
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The IUPAC name of ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (CID 139916680) is ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.
What is the SMILES notation for ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The canonical SMILES for ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is CCOC(=O)[C@H](CC)N(COC)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The InChIKey is FWFYNUPCQLCQCP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H25NO5/c1-7-10(11(15)18-8-2)14(9-17-6)12(16)19-13(3,4)5/h10H,7-9H2,1-6H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate has a molecular weight of 275.34 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is sourced from PubChem (CID 139916680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).