sodium;(4-chlorophenyl) 4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate;hydride

C18H25ClNNaO5 — CID 173024139

IUPACsodium;(4-chlorophenyl) 4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate;hydride
SMILESCC(OC(=O)NCCCC(=O)Oc1ccc(Cl)cc1)C(=O)C(C)(C)C.[H-].[Na+]
InChIInChI=1S/C18H24ClNO5.Na.H/c1-12(16(22)18(2,3)4)24-17(23)20-11-5-6-15(21)25-14-9-7-13(19)8-10-14;;/h7-10,12H,5-6,11H2,1-4H3,(H,20,23);;/q;+1;-1
InChIKeyYHVZIURLNNHIDM-UHFFFAOYSA-N
MW393.84 g/mol
LogP0.87
Rot. Bonds7

About sodium;(4-chlorophenyl) 4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate;hydride

sodium;(4-chlorophenyl) 4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate;hydride (PubChem CID 173024139) has the molecular formula C18H25ClNNaO5 and a molecular weight of 393.84 g/mol. Its IUPAC name is sodium;(4-chlorophenyl) 4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate;hydride.

Molecular Properties

Compound Namesodium;(4-chlorophenyl) 4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate;hydride
PubChem CID173024139
Molecular FormulaC18H25ClNNaO5
Molecular Weight393.84 g/mol
Exact Mass393.13
IUPAC Namesodium;(4-chlorophenyl) 4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate;hydride
SMILESCC(OC(=O)NCCCC(=O)Oc1ccc(Cl)cc1)C(=O)C(C)(C)C.[H-].[Na+]
InChIInChI=1S/C18H24ClNO5.Na.H/c1-12(16(22)18(2,3)4)24-17(23)20-11-5-6-15(21)25-14-9-7-13(19)8-10-14;;/h7-10,12H,5-6,11H2,1-4H3,(H,20,23);;/q;+1;-1
InChIKeyYHVZIURLNNHIDM-UHFFFAOYSA-N
XLogP0.87
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.84
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;(4-chlorophenyl) 4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate;hydride?
The IUPAC name of sodium;(4-chlorophenyl) 4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate;hydride (CID 173024139) is sodium;(4-chlorophenyl) 4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate;hydride.
What is the SMILES notation for sodium;(4-chlorophenyl) 4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate;hydride?
The canonical SMILES for sodium;(4-chlorophenyl) 4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate;hydride is CC(OC(=O)NCCCC(=O)Oc1ccc(Cl)cc1)C(=O)C(C)(C)C.[H-].[Na+].
What is the InChIKey of sodium;(4-chlorophenyl) 4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate;hydride?
The InChIKey is YHVZIURLNNHIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO5.Na.H/c1-12(16(22)18(2,3)4)24-17(23)20-11-5-6-15(21)25-14-9-7-13(19)8-10-14;;/h7-10,12H,5-6,11H2,1-4H3,(H,20,23);;/q;+1;-1.
What are the key properties of sodium;(4-chlorophenyl) 4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate;hydride?
sodium;(4-chlorophenyl) 4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate;hydride has a molecular weight of 393.84 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(4-chlorophenyl) 4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate;hydride is sourced from PubChem (CID 173024139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).