ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C11H19NO5 — CID 24860177

IUPACethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCCOC(=O)[C@H](CC=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO5/c1-5-16-9(14)8(6-7-13)12-10(15)17-11(2,3)4/h7-8H,5-6H2,1-4H3,(H,12,15)/t8-/m0/s1
InChIKeyXJHQGPVTUVBOKJ-QMMMGPOBSA-N
MW245.27 g/mol
LogP1.03
Rot. Bonds5

About ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 24860177) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID24860177
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Nameethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCCOC(=O)[C@H](CC=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO5/c1-5-16-9(14)8(6-7-13)12-10(15)17-11(2,3)4/h7-8H,5-6H2,1-4H3,(H,12,15)/t8-/m0/s1
InChIKeyXJHQGPVTUVBOKJ-QMMMGPOBSA-N
XLogP1.03
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 24860177) is ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CCOC(=O)[C@H](CC=O)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is XJHQGPVTUVBOKJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO5/c1-5-16-9(14)8(6-7-13)12-10(15)17-11(2,3)4/h7-8H,5-6H2,1-4H3,(H,12,15)/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 245.27 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 24860177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).