(E)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pent-3-enoic acid

C20H19NO6 — CID 6242086

IUPAC(E)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pent-3-enoic acid
SMILESO=C(O)C/C=C(/NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H19NO6/c22-18(23)12-11-17(19(24)26-13-15-7-3-1-4-8-15)21-20(25)27-14-16-9-5-2-6-10-16/h1-11H,12-14H2,(H,21,25)(H,22,23)/b17-11+
InChIKeyFFYOMVVNBDCIQS-GZTJUZNOSA-N
MW369.37 g/mol
LogP3.01
Rot. Bonds8

About (E)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pent-3-enoic acid

(E)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pent-3-enoic acid (PubChem CID 6242086) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is (E)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pent-3-enoic acid.

Molecular Properties

Compound Name(E)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pent-3-enoic acid
PubChem CID6242086
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name(E)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pent-3-enoic acid
SMILESO=C(O)C/C=C(/NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H19NO6/c22-18(23)12-11-17(19(24)26-13-15-7-3-1-4-8-15)21-20(25)27-14-16-9-5-2-6-10-16/h1-11H,12-14H2,(H,21,25)(H,22,23)/b17-11+
InChIKeyFFYOMVVNBDCIQS-GZTJUZNOSA-N
XLogP3.01
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pent-3-enoic acid?
The IUPAC name of (E)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pent-3-enoic acid (CID 6242086) is (E)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pent-3-enoic acid.
What is the SMILES notation for (E)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pent-3-enoic acid?
The canonical SMILES for (E)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pent-3-enoic acid is O=C(O)C/C=C(/NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of (E)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pent-3-enoic acid?
The InChIKey is FFYOMVVNBDCIQS-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H19NO6/c22-18(23)12-11-17(19(24)26-13-15-7-3-1-4-8-15)21-20(25)27-14-16-9-5-2-6-10-16/h1-11H,12-14H2,(H,21,25)(H,22,23)/b17-11+.
What are the key properties of (E)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pent-3-enoic acid?
(E)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pent-3-enoic acid has a molecular weight of 369.37 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pent-3-enoic acid is sourced from PubChem (CID 6242086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).