methyl (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]icos-5-enoate

C26H49NO4 — CID 10670741

IUPACmethyl (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]icos-5-enoate
SMILESCCCCCCCCCCCCCC/C=C\CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C26H49NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24(28)30-5)27-25(29)31-26(2,3)4/h19-20,23H,6-18,21-22H2,1-5H3,(H,27,29)/b20-19-/t23-/m0/s1
InChIKeyASDPLHHAZQESTQ-VIKCJLSCSA-N
MW439.68 g/mol
LogP7.48
Rot. Bonds18

About methyl (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]icos-5-enoate

methyl (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]icos-5-enoate (PubChem CID 10670741) has the molecular formula C26H49NO4 and a molecular weight of 439.68 g/mol. Its IUPAC name is methyl (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]icos-5-enoate.

Molecular Properties

Compound Namemethyl (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]icos-5-enoate
PubChem CID10670741
Molecular FormulaC26H49NO4
Molecular Weight439.68 g/mol
Exact Mass439.37
IUPAC Namemethyl (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]icos-5-enoate
SMILESCCCCCCCCCCCCCC/C=C\CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C26H49NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24(28)30-5)27-25(29)31-26(2,3)4/h19-20,23H,6-18,21-22H2,1-5H3,(H,27,29)/b20-19-/t23-/m0/s1
InChIKeyASDPLHHAZQESTQ-VIKCJLSCSA-N
XLogP7.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.68
LogP ≤ 57.48
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

N-[(Z)-hexadec-9-enoyl]-2-aminobutyric acid methyl ester (C16:1-NABME)
CID 156581862
[2-methyl-2,3-bis[[(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoyl]oxy]propyl] (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoate
CID 11217116
(Z,2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoic acid
CID 134852958
Boc-L-Homoallylglycine Methyl ester
CID 10444455
methyl (2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
CID 10825996
(S)-Methyl 2-((tert-butoxycarbonyl)amino)-3-(cyclopent-1-en-1-yl)propanoate
CID 11680590
methyl (2R)-3-(cyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69934114
methyl (2S,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 166440820
methyl 2-[[(Z)-hexadec-9-enoyl]amino]butanoate
CID 169491731
Methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate
CID 58801290
2-Aminopent-4-enoic acid, N-octyloxycarbonyl-, isobutyl ester
CID 91693668
L-Norvaline, N-(but-3-en-1-yloxycarbonyl)-, undecyl ester
CID 91725410

Frequently Asked Questions

What is the IUPAC name of methyl (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]icos-5-enoate?
The IUPAC name of methyl (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]icos-5-enoate (CID 10670741) is methyl (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]icos-5-enoate.
What is the SMILES notation for methyl (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]icos-5-enoate?
The canonical SMILES for methyl (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]icos-5-enoate is CCCCCCCCCCCCCC/C=C\CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]icos-5-enoate?
The InChIKey is ASDPLHHAZQESTQ-VIKCJLSCSA-N. The full InChI is InChI=1S/C26H49NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24(28)30-5)27-25(29)31-26(2,3)4/h19-20,23H,6-18,21-22H2,1-5H3,(H,27,29)/b20-19-/t23-/m0/s1.
What are the key properties of methyl (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]icos-5-enoate?
methyl (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]icos-5-enoate has a molecular weight of 439.68 g/mol, XLogP of 7.48, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]icos-5-enoate is sourced from PubChem (CID 10670741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).