ethyl (E,5S,6R)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate

C15H27NO5 — CID 134841702

IUPACethyl (E,5S,6R)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CC
InChIInChI=1S/C15H27NO5/c1-6-12(17)11(9-8-10-13(18)20-7-2)16-14(19)21-15(3,4)5/h8,10-12,17H,6-7,9H2,1-5H3,(H,16,19)/b10-8+/t11-,12+/m0/s1
InChIKeyMGDALIYEOSOSQQ-ALQBXHKQSA-N
MW301.38 g/mol
LogP2.16
Rot. Bonds7

About ethyl (E,5S,6R)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate

ethyl (E,5S,6R)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate (PubChem CID 134841702) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is ethyl (E,5S,6R)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S,6R)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
PubChem CID134841702
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Nameethyl (E,5S,6R)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CC
InChIInChI=1S/C15H27NO5/c1-6-12(17)11(9-8-10-13(18)20-7-2)16-14(19)21-15(3,4)5/h8,10-12,17H,6-7,9H2,1-5H3,(H,16,19)/b10-8+/t11-,12+/m0/s1
InChIKeyMGDALIYEOSOSQQ-ALQBXHKQSA-N
XLogP2.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10243501
7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid
CID 123357313
ethyl (Z,6S)-7-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 11784266
ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 10084564
tert-butyl N-(1-amino-2-hydroxy-1-oxopentan-3-yl)carbamate
CID 143352872
ethyl (E,5S,6S)-5-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate
CID 44597263
ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 165352188
ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 23239879
(3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 125180154
ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 22662602
ethyl (2E,4Z,8S)-4-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxonona-2,4-dienoate
CID 102420135
ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate
CID 139190717

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S,6R)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate?
The IUPAC name of ethyl (E,5S,6R)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate (CID 134841702) is ethyl (E,5S,6R)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate.
What is the SMILES notation for ethyl (E,5S,6R)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate?
The canonical SMILES for ethyl (E,5S,6R)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate is CCOC(=O)/C=C/C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CC.
What is the InChIKey of ethyl (E,5S,6R)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate?
The InChIKey is MGDALIYEOSOSQQ-ALQBXHKQSA-N. The full InChI is InChI=1S/C15H27NO5/c1-6-12(17)11(9-8-10-13(18)20-7-2)16-14(19)21-15(3,4)5/h8,10-12,17H,6-7,9H2,1-5H3,(H,16,19)/b10-8+/t11-,12+/m0/s1.
What are the key properties of ethyl (E,5S,6R)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate?
ethyl (E,5S,6R)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate has a molecular weight of 301.38 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S,6R)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate is sourced from PubChem (CID 134841702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).