methyl (2R,3E)-2-hydroxy-2-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexa-3,5-dienoate

C14H23NO5 — CID 101389435

IUPACmethyl (2R,3E)-2-hydroxy-2-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexa-3,5-dienoate
SMILESC=C/C=C(\CNC(=O)OC(C)(C)C)[C@@](C)(O)C(=O)OC
InChIInChI=1S/C14H23NO5/c1-7-8-10(14(5,18)11(16)19-6)9-15-12(17)20-13(2,3)4/h7-8,18H,1,9H2,2-6H3,(H,15,17)/b10-8+/t14-/m1/s1
InChIKeyDGWPHSKLPMJLJR-QSYFUGGGSA-N
MW285.34 g/mol
LogP1.55
Rot. Bonds5

About methyl (2R,3E)-2-hydroxy-2-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexa-3,5-dienoate

methyl (2R,3E)-2-hydroxy-2-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexa-3,5-dienoate (PubChem CID 101389435) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl (2R,3E)-2-hydroxy-2-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (2R,3E)-2-hydroxy-2-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexa-3,5-dienoate
PubChem CID101389435
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Namemethyl (2R,3E)-2-hydroxy-2-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexa-3,5-dienoate
SMILESC=C/C=C(\CNC(=O)OC(C)(C)C)[C@@](C)(O)C(=O)OC
InChIInChI=1S/C14H23NO5/c1-7-8-10(14(5,18)11(16)19-6)9-15-12(17)20-13(2,3)4/h7-8,18H,1,9H2,2-6H3,(H,15,17)/b10-8+/t14-/m1/s1
InChIKeyDGWPHSKLPMJLJR-QSYFUGGGSA-N
XLogP1.55
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R,3E)-2-hydroxy-2-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexa-3,5-dienoate with MolForge

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Related Compounds

methyl 2-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 10658806
tert-butyl N-(2-amino-2-oxoethyl)carbamate;ethane;prop-1-ene
CID 144701048
tert-butyl N-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamate;ethane
CID 177159912
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686
tert-butyl N-(2-oxohex-5-enyl)carbamate
CID 178201050
2-hydroxy-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 54157326
tert-butyl N-[3-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]carbamate
CID 89001171
tert-butyl N-penta-2,4-dienylcarbamate
CID 54438753
methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate
CID 101448567
tert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate
CID 154986813
tert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate
CID 153388228
cesium 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23698633

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3E)-2-hydroxy-2-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexa-3,5-dienoate?
The IUPAC name of methyl (2R,3E)-2-hydroxy-2-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexa-3,5-dienoate (CID 101389435) is methyl (2R,3E)-2-hydroxy-2-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexa-3,5-dienoate.
What is the SMILES notation for methyl (2R,3E)-2-hydroxy-2-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexa-3,5-dienoate?
The canonical SMILES for methyl (2R,3E)-2-hydroxy-2-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexa-3,5-dienoate is C=C/C=C(\CNC(=O)OC(C)(C)C)[C@@](C)(O)C(=O)OC.
What is the InChIKey of methyl (2R,3E)-2-hydroxy-2-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexa-3,5-dienoate?
The InChIKey is DGWPHSKLPMJLJR-QSYFUGGGSA-N. The full InChI is InChI=1S/C14H23NO5/c1-7-8-10(14(5,18)11(16)19-6)9-15-12(17)20-13(2,3)4/h7-8,18H,1,9H2,2-6H3,(H,15,17)/b10-8+/t14-/m1/s1.
What are the key properties of methyl (2R,3E)-2-hydroxy-2-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexa-3,5-dienoate?
methyl (2R,3E)-2-hydroxy-2-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexa-3,5-dienoate has a molecular weight of 285.34 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3E)-2-hydroxy-2-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexa-3,5-dienoate is sourced from PubChem (CID 101389435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).