ethyl (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate

C19H35NO4 — CID 162405393

IUPACethyl (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate
SMILESC=CCCC(C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C19H35NO4/c1-8-11-12-14(4)13-15(9-2)16(17(21)23-10-3)20-18(22)24-19(5,6)7/h8,14-16H,1,9-13H2,2-7H3,(H,20,22)/t14?,15-,16+/m1/s1
InChIKeyZDICGKFHTVCHTN-JAIYHHTPSA-N
MW341.49 g/mol
LogP4.46
Rot. Bonds10

About ethyl (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate

ethyl (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate (PubChem CID 162405393) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is ethyl (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate
PubChem CID162405393
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Nameethyl (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate
SMILESC=CCCC(C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C19H35NO4/c1-8-11-12-14(4)13-15(9-2)16(17(21)23-10-3)20-18(22)24-19(5,6)7/h8,14-16H,1,9-13H2,2-7H3,(H,20,22)/t14?,15-,16+/m1/s1
InChIKeyZDICGKFHTVCHTN-JAIYHHTPSA-N
XLogP4.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate?
The IUPAC name of ethyl (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate (CID 162405393) is ethyl (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate.
What is the SMILES notation for ethyl (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate?
The canonical SMILES for ethyl (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate is C=CCCC(C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate?
The InChIKey is ZDICGKFHTVCHTN-JAIYHHTPSA-N. The full InChI is InChI=1S/C19H35NO4/c1-8-11-12-14(4)13-15(9-2)16(17(21)23-10-3)20-18(22)24-19(5,6)7/h8,14-16H,1,9-13H2,2-7H3,(H,20,22)/t14?,15-,16+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate?
ethyl (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate has a molecular weight of 341.49 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate is sourced from PubChem (CID 162405393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).