ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate

C13H23NO5 — CID 15674439

IUPACethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
SMILESCCOC(=O)CCC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5/c1-6-18-11(16)8-7-10(15)9(2)14-12(17)19-13(3,4)5/h9H,6-8H2,1-5H3,(H,14,17)/t9-/m0/s1
InChIKeyQTIHRTSSJVMFRS-VIFPVBQESA-N
MW273.33 g/mol
LogP1.81
Rot. Bonds6

About ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate

ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate (PubChem CID 15674439) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate.

Molecular Properties

Compound Nameethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
PubChem CID15674439
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Nameethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
SMILESCCOC(=O)CCC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5/c1-6-18-11(16)8-7-10(15)9(2)14-12(17)19-13(3,4)5/h9H,6-8H2,1-5H3,(H,14,17)/t9-/m0/s1
InChIKeyQTIHRTSSJVMFRS-VIFPVBQESA-N
XLogP1.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate
CID 75406864
tert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate
CID 58195942
tert-butyl N-(3-oxopentan-2-yl)carbamate
CID 64996768
ethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 14236082
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetate
CID 14236081
tert-butyl N-[(2R)-6-hydroxy-3-oxohexan-2-yl]carbamate
CID 160809924
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 157026850
tert-butyl N-[(2S)-7-hydroxy-3-oxoheptan-2-yl]carbamate
CID 75406863
tert-butyl N-[(2R)-4-bromo-3-oxobutan-2-yl]carbamate
CID 146049642
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate
CID 112704269
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid
CID 18631504

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate?
The IUPAC name of ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate (CID 15674439) is ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate.
What is the SMILES notation for ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate?
The canonical SMILES for ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate is CCOC(=O)CCC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate?
The InChIKey is QTIHRTSSJVMFRS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H23NO5/c1-6-18-11(16)8-7-10(15)9(2)14-12(17)19-13(3,4)5/h9H,6-8H2,1-5H3,(H,14,17)/t9-/m0/s1.
What are the key properties of ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate?
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate has a molecular weight of 273.33 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate is sourced from PubChem (CID 15674439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).