methyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-5-enoate

C20H37NO4 — CID 134983456

IUPACmethyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-5-enoate
SMILESCCCCCCCC/C=C/C[C@@H](CC(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H37NO4/c1-6-7-8-9-10-11-12-13-14-15-17(16-18(22)24-5)21-19(23)25-20(2,3)4/h13-14,17H,6-12,15-16H2,1-5H3,(H,21,23)/b14-13+/t17-/m0/s1
InChIKeyNFCDOQDTJXJDOV-CLVCIHKQSA-N
MW355.52 g/mol
LogP5.14
Rot. Bonds12

About methyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-5-enoate

methyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-5-enoate (PubChem CID 134983456) has the molecular formula C20H37NO4 and a molecular weight of 355.52 g/mol. Its IUPAC name is methyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-5-enoate.

Molecular Properties

Compound Namemethyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-5-enoate
PubChem CID134983456
Molecular FormulaC20H37NO4
Molecular Weight355.52 g/mol
Exact Mass355.27
IUPAC Namemethyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-5-enoate
SMILESCCCCCCCC/C=C/C[C@@H](CC(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H37NO4/c1-6-7-8-9-10-11-12-13-14-15-17(16-18(22)24-5)21-19(23)25-20(2,3)4/h13-14,17H,6-12,15-16H2,1-5H3,(H,21,23)/b14-13+/t17-/m0/s1
InChIKeyNFCDOQDTJXJDOV-CLVCIHKQSA-N
XLogP5.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 91200148
methyl (Z,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-5-enoate
CID 10736943
methyl (1R,6R)-6-((tert-butoxycarbonyl)amino)cyclohex-3-ene-1-carboxylate
CID 11345843
(1R,6S)-rel-Methyl 6-((tert-butoxycarbonyl)amino)cyclohex-3-enecarboxylate
CID 91825973
methyl (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohept-4-ene-1-carboxylate
CID 101733990
methyl (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]icos-5-enoate
CID 10670741
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-5-enoate
CID 10925471
6-tert-Butoxycarbonylamino-cyclohex-3-enecarboxylic acid methyl ester
CID 72810486
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10517263
Methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10847813
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 11665926
[3-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 57058519

Frequently Asked Questions

What is the IUPAC name of methyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-5-enoate?
The IUPAC name of methyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-5-enoate (CID 134983456) is methyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-5-enoate.
What is the SMILES notation for methyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-5-enoate?
The canonical SMILES for methyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-5-enoate is CCCCCCCC/C=C/C[C@@H](CC(=O)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-5-enoate?
The InChIKey is NFCDOQDTJXJDOV-CLVCIHKQSA-N. The full InChI is InChI=1S/C20H37NO4/c1-6-7-8-9-10-11-12-13-14-15-17(16-18(22)24-5)21-19(23)25-20(2,3)4/h13-14,17H,6-12,15-16H2,1-5H3,(H,21,23)/b14-13+/t17-/m0/s1.
What are the key properties of methyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-5-enoate?
methyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-5-enoate has a molecular weight of 355.52 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-5-enoate is sourced from PubChem (CID 134983456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).