(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid

C14H25NO4 — CID 18603236

IUPAC(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
SMILESCC(C)C[C@@H](/C=C/CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-10(2)9-11(7-6-8-12(16)17)15-13(18)19-14(3,4)5/h6-7,10-11H,8-9H2,1-5H3,(H,15,18)(H,16,17)/b7-6+/t11-/m1/s1
InChIKeyRUSDWHORCIXKAN-XUIVZRPNSA-N
MW271.36 g/mol
LogP2.96
Rot. Bonds6

About (E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid

(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid (PubChem CID 18603236) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is (E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid.

Molecular Properties

Compound Name(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
PubChem CID18603236
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
SMILESCC(C)C[C@@H](/C=C/CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-10(2)9-11(7-6-8-12(16)17)15-13(18)19-14(3,4)5/h6-7,10-11H,8-9H2,1-5H3,(H,15,18)(H,16,17)/b7-6+/t11-/m1/s1
InChIKeyRUSDWHORCIXKAN-XUIVZRPNSA-N
XLogP2.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid?
The IUPAC name of (E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid (CID 18603236) is (E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid.
What is the SMILES notation for (E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid?
The canonical SMILES for (E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid is CC(C)C[C@@H](/C=C/CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid?
The InChIKey is RUSDWHORCIXKAN-XUIVZRPNSA-N. The full InChI is InChI=1S/C14H25NO4/c1-10(2)9-11(7-6-8-12(16)17)15-13(18)19-14(3,4)5/h6-7,10-11H,8-9H2,1-5H3,(H,15,18)(H,16,17)/b7-6+/t11-/m1/s1.
What are the key properties of (E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid?
(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid has a molecular weight of 271.36 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid is sourced from PubChem (CID 18603236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).