(E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoic acid

C13H23NO4 — CID 14081310

IUPAC(E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoic acid
SMILESCC(C)C[C@@H](/C=C/C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-9(2)8-10(6-7-11(15)16)14-12(17)18-13(3,4)5/h6-7,9-10H,8H2,1-5H3,(H,14,17)(H,15,16)/b7-6+/t10-/m1/s1
InChIKeyLYYSVOILUMJTEH-VQCYPWCPSA-N
MW257.33 g/mol
LogP2.57
Rot. Bonds5

About (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoic acid

(E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoic acid (PubChem CID 14081310) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoic acid
PubChem CID14081310
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoic acid
SMILESCC(C)C[C@@H](/C=C/C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-9(2)8-10(6-7-11(15)16)14-12(17)18-13(3,4)5/h6-7,9-10H,8H2,1-5H3,(H,14,17)(H,15,16)/b7-6+/t10-/m1/s1
InChIKeyLYYSVOILUMJTEH-VQCYPWCPSA-N
XLogP2.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoic acid?
The IUPAC name of (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoic acid (CID 14081310) is (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoic acid.
What is the SMILES notation for (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoic acid?
The canonical SMILES for (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoic acid is CC(C)C[C@@H](/C=C/C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoic acid?
The InChIKey is LYYSVOILUMJTEH-VQCYPWCPSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9(2)8-10(6-7-11(15)16)14-12(17)18-13(3,4)5/h6-7,9-10H,8H2,1-5H3,(H,14,17)(H,15,16)/b7-6+/t10-/m1/s1.
What are the key properties of (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoic acid?
(E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoic acid has a molecular weight of 257.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoic acid is sourced from PubChem (CID 14081310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).