ethyl (Z,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hept-2-enoate

C19H35NO4 — CID 10569255

IUPACethyl (Z,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hept-2-enoate
SMILESCCOC(=O)/C(=C\[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC(C)C
InChIInChI=1S/C19H35NO4/c1-9-23-17(21)15(10-13(2)3)12-16(11-14(4)5)20-18(22)24-19(6,7)8/h12-14,16H,9-11H2,1-8H3,(H,20,22)/b15-12-/t16-/m0/s1
InChIKeyGANXVEJCUNPKTA-IRVMHKCDSA-N
MW341.49 g/mol
LogP4.46
Rot. Bonds8

About ethyl (Z,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hept-2-enoate

ethyl (Z,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hept-2-enoate (PubChem CID 10569255) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is ethyl (Z,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hept-2-enoate.

Molecular Properties

Compound Nameethyl (Z,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hept-2-enoate
PubChem CID10569255
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Nameethyl (Z,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hept-2-enoate
SMILESCCOC(=O)/C(=C\[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC(C)C
InChIInChI=1S/C19H35NO4/c1-9-23-17(21)15(10-13(2)3)12-16(11-14(4)5)20-18(22)24-19(6,7)8/h12-14,16H,9-11H2,1-8H3,(H,20,22)/b15-12-/t16-/m0/s1
InChIKeyGANXVEJCUNPKTA-IRVMHKCDSA-N
XLogP4.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hept-2-enoate?
The IUPAC name of ethyl (Z,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hept-2-enoate (CID 10569255) is ethyl (Z,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hept-2-enoate.
What is the SMILES notation for ethyl (Z,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hept-2-enoate?
The canonical SMILES for ethyl (Z,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hept-2-enoate is CCOC(=O)/C(=C\[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC(C)C.
What is the InChIKey of ethyl (Z,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hept-2-enoate?
The InChIKey is GANXVEJCUNPKTA-IRVMHKCDSA-N. The full InChI is InChI=1S/C19H35NO4/c1-9-23-17(21)15(10-13(2)3)12-16(11-14(4)5)20-18(22)24-19(6,7)8/h12-14,16H,9-11H2,1-8H3,(H,20,22)/b15-12-/t16-/m0/s1.
What are the key properties of ethyl (Z,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hept-2-enoate?
ethyl (Z,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hept-2-enoate has a molecular weight of 341.49 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hept-2-enoate is sourced from PubChem (CID 10569255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).