(E)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid

C13H22N2O5 — CID 19834056

IUPAC(E)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid
SMILESCC(=O)NC(C/C=C/CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H22N2O5/c1-9(16)15-10(11(17)18)7-5-6-8-14-12(19)20-13(2,3)4/h5-6,10H,7-8H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+
InChIKeyBXEXMTNUQZDIDI-AATRIKPKSA-N
MW286.33 g/mol
LogP1.05
Rot. Bonds6

About (E)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid

(E)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid (PubChem CID 19834056) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is (E)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid
PubChem CID19834056
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name(E)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid
SMILESCC(=O)NC(C/C=C/CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H22N2O5/c1-9(16)15-10(11(17)18)7-5-6-8-14-12(19)20-13(2,3)4/h5-6,10H,7-8H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+
InChIKeyBXEXMTNUQZDIDI-AATRIKPKSA-N
XLogP1.05
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.05
H-Bond Donors ≤ 53
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 (E)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid?
The IUPAC name of (E)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid (CID 19834056) is (E)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid?
The canonical SMILES for (E)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid is CC(=O)NC(C/C=C/CNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (E)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid?
The InChIKey is BXEXMTNUQZDIDI-AATRIKPKSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-9(16)15-10(11(17)18)7-5-6-8-14-12(19)20-13(2,3)4/h5-6,10H,7-8H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+.
What are the key properties of (E)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid?
(E)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid has a molecular weight of 286.33 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid is sourced from PubChem (CID 19834056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).