ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C13H25NO5 — CID 22662602

IUPACethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCCC(NC(=O)OC(C)(C)C)C(O)C(=O)OCC
InChIInChI=1S/C13H25NO5/c1-6-8-9(10(15)11(16)18-7-2)14-12(17)19-13(3,4)5/h9-10,15H,6-8H2,1-5H3,(H,14,17)
InChIKeyKEVHVPMYFWBZNK-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.60
Rot. Bonds6

About ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 22662602) has the molecular formula C13H25NO5 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID22662602
Molecular FormulaC13H25NO5
Molecular Weight275.35 g/mol
Exact Mass275.17
IUPAC Nameethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCCC(NC(=O)OC(C)(C)C)C(O)C(=O)OCC
InChIInChI=1S/C13H25NO5/c1-6-8-9(10(15)11(16)18-7-2)14-12(17)19-13(3,4)5/h9-10,15H,6-8H2,1-5H3,(H,14,17)
InChIKeyKEVHVPMYFWBZNK-UHFFFAOYSA-N
XLogP1.60
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioic acid
CID 90873922
7-ethoxy-6-ethoxycarbonyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid
CID 135149085
diethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentan-2-yl]propanedioate
CID 122222240
tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate
CID 23243729
ethyl (2S,3S)-3-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139807127
methyl (3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoate
CID 91551587
tert-butyl N-(1-amino-2-hydroxy-1-oxopentan-3-yl)carbamate
CID 143352872
methyl 2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]acetate
CID 21016958
tert-butyl N-[(3S)-7-amino-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamate
CID 58979688
tert-butyl N-[(2S)-3-hydroxyhexan-2-yl]carbamate
CID 87514848
tert-butyl N-[(2S,3R)-3-hydroxyhexan-2-yl]carbamate
CID 88613419
butyl (2S,3R)-2-hydroxy-5-(4-methoxyphenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 102520689

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 22662602) is ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CCCC(NC(=O)OC(C)(C)C)C(O)C(=O)OCC.
What is the InChIKey of ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is KEVHVPMYFWBZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5/c1-6-8-9(10(15)11(16)18-7-2)14-12(17)19-13(3,4)5/h9-10,15H,6-8H2,1-5H3,(H,14,17).
What are the key properties of ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 275.35 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 22662602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).