ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetate

C13H24N2O5 — CID 11822323

IUPACethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O5/c1-5-19-11(17)9-15-10(16)7-6-8-14-12(18)20-13(2,3)4/h5-9H2,1-4H3,(H,14,18)(H,15,16)
InChIKeyHWAWVAVFJFJNNA-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.97
Rot. Bonds7

About ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetate

ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetate (PubChem CID 11822323) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetate
PubChem CID11822323
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Nameethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O5/c1-5-19-11(17)9-15-10(16)7-6-8-14-12(18)20-13(2,3)4/h5-9H2,1-4H3,(H,14,18)(H,15,16)
InChIKeyHWAWVAVFJFJNNA-UHFFFAOYSA-N
XLogP0.97
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetate?
The IUPAC name of ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetate (CID 11822323) is ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetate.
What is the SMILES notation for ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetate?
The canonical SMILES for ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetate is CCOC(=O)CNC(=O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetate?
The InChIKey is HWAWVAVFJFJNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-5-19-11(17)9-15-10(16)7-6-8-14-12(18)20-13(2,3)4/h5-9H2,1-4H3,(H,14,18)(H,15,16).
What are the key properties of ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetate?
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetate has a molecular weight of 288.34 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetate is sourced from PubChem (CID 11822323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).