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

C16H28N2O5 — CID 5364125

IUPAC(E)-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]hept-2-enoic acid
SMILESCC(C)CC(/C=C/C(=O)O)NC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5/c1-10(2)9-12(7-8-13(19)20)18-14(21)11(3)17-15(22)23-16(4,5)6/h7-8,10-12H,9H2,1-6H3,(H,17,22)(H,18,21)(H,19,20)/b8-7+
InChIKeyRLVAMVBZIDBREQ-BQYQJAHWSA-N
MW328.41 g/mol
LogP2.07
Rot. Bonds7

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

(E)-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]hept-2-enoic acid (PubChem CID 5364125) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is (E)-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]hept-2-enoic acid.

Molecular Properties

Compound Name(E)-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]hept-2-enoic acid
PubChem CID5364125
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name(E)-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]hept-2-enoic acid
SMILESCC(C)CC(/C=C/C(=O)O)NC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5/c1-10(2)9-12(7-8-13(19)20)18-14(21)11(3)17-15(22)23-16(4,5)6/h7-8,10-12H,9H2,1-6H3,(H,17,22)(H,18,21)(H,19,20)/b8-7+
InChIKeyRLVAMVBZIDBREQ-BQYQJAHWSA-N
XLogP2.07
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.07
H-Bond Donors ≤ 53
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 (E)-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]hept-2-enoic acid?
The IUPAC name of (E)-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]hept-2-enoic acid (CID 5364125) is (E)-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]hept-2-enoic acid.
What is the SMILES notation for (E)-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]hept-2-enoic acid?
The canonical SMILES for (E)-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]hept-2-enoic acid is CC(C)CC(/C=C/C(=O)O)NC(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of (E)-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]hept-2-enoic acid?
The InChIKey is RLVAMVBZIDBREQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-10(2)9-12(7-8-13(19)20)18-14(21)11(3)17-15(22)23-16(4,5)6/h7-8,10-12H,9H2,1-6H3,(H,17,22)(H,18,21)(H,19,20)/b8-7+.
What are the key properties of (E)-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]hept-2-enoic acid?
(E)-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]hept-2-enoic acid has a molecular weight of 328.41 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]hept-2-enoic acid is sourced from PubChem (CID 5364125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).