2-amino-3-oxo-2-phenoxy-3-(4-piperidin-4-ylpiperazin-1-yl)propanoic acid;dihydrochloride

C18H28Cl2N4O4 — CID 67598783

IUPAC2-amino-3-oxo-2-phenoxy-3-(4-piperidin-4-ylpiperazin-1-yl)propanoic acid;dihydrochloride
SMILESCl.Cl.NC(Oc1ccccc1)(C(=O)O)C(=O)N1CCN(C2CCNCC2)CC1
InChIInChI=1S/C18H26N4O4.2ClH/c19-18(17(24)25,26-15-4-2-1-3-5-15)16(23)22-12-10-21(11-13-22)14-6-8-20-9-7-14;;/h1-5,14,20H,6-13,19H2,(H,24,25);2*1H
InChIKeyLOOILOBNRDVYRP-UHFFFAOYSA-N
MW435.35 g/mol
LogP0.54
Rot. Bonds5

About 2-amino-3-oxo-2-phenoxy-3-(4-piperidin-4-ylpiperazin-1-yl)propanoic acid;dihydrochloride

2-amino-3-oxo-2-phenoxy-3-(4-piperidin-4-ylpiperazin-1-yl)propanoic acid;dihydrochloride (PubChem CID 67598783) has the molecular formula C18H28Cl2N4O4 and a molecular weight of 435.35 g/mol. Its IUPAC name is 2-amino-3-oxo-2-phenoxy-3-(4-piperidin-4-ylpiperazin-1-yl)propanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-oxo-2-phenoxy-3-(4-piperidin-4-ylpiperazin-1-yl)propanoic acid;dihydrochloride
PubChem CID67598783
Molecular FormulaC18H28Cl2N4O4
Molecular Weight435.35 g/mol
Exact Mass434.15
IUPAC Name2-amino-3-oxo-2-phenoxy-3-(4-piperidin-4-ylpiperazin-1-yl)propanoic acid;dihydrochloride
SMILESCl.Cl.NC(Oc1ccccc1)(C(=O)O)C(=O)N1CCN(C2CCNCC2)CC1
InChIInChI=1S/C18H26N4O4.2ClH/c19-18(17(24)25,26-15-4-2-1-3-5-15)16(23)22-12-10-21(11-13-22)14-6-8-20-9-7-14;;/h1-5,14,20H,6-13,19H2,(H,24,25);2*1H
InChIKeyLOOILOBNRDVYRP-UHFFFAOYSA-N
XLogP0.54
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-oxo-2-phenoxy-3-(4-piperidin-4-ylpiperazin-1-yl)propanoic acid;dihydrochloride?
The IUPAC name of 2-amino-3-oxo-2-phenoxy-3-(4-piperidin-4-ylpiperazin-1-yl)propanoic acid;dihydrochloride (CID 67598783) is 2-amino-3-oxo-2-phenoxy-3-(4-piperidin-4-ylpiperazin-1-yl)propanoic acid;dihydrochloride.
What is the SMILES notation for 2-amino-3-oxo-2-phenoxy-3-(4-piperidin-4-ylpiperazin-1-yl)propanoic acid;dihydrochloride?
The canonical SMILES for 2-amino-3-oxo-2-phenoxy-3-(4-piperidin-4-ylpiperazin-1-yl)propanoic acid;dihydrochloride is Cl.Cl.NC(Oc1ccccc1)(C(=O)O)C(=O)N1CCN(C2CCNCC2)CC1.
What is the InChIKey of 2-amino-3-oxo-2-phenoxy-3-(4-piperidin-4-ylpiperazin-1-yl)propanoic acid;dihydrochloride?
The InChIKey is LOOILOBNRDVYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4.2ClH/c19-18(17(24)25,26-15-4-2-1-3-5-15)16(23)22-12-10-21(11-13-22)14-6-8-20-9-7-14;;/h1-5,14,20H,6-13,19H2,(H,24,25);2*1H.
What are the key properties of 2-amino-3-oxo-2-phenoxy-3-(4-piperidin-4-ylpiperazin-1-yl)propanoic acid;dihydrochloride?
2-amino-3-oxo-2-phenoxy-3-(4-piperidin-4-ylpiperazin-1-yl)propanoic acid;dihydrochloride has a molecular weight of 435.35 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-oxo-2-phenoxy-3-(4-piperidin-4-ylpiperazin-1-yl)propanoic acid;dihydrochloride is sourced from PubChem (CID 67598783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).