sodium 4-(4-chlorophenyl)-4-(1-propanoyloxybutoxycarbonylamino)butanoate

C18H23ClNNaO6 — CID 66753606

IUPACsodium 4-(4-chlorophenyl)-4-(1-propanoyloxybutoxycarbonylamino)butanoate
SMILESCCCC(OC(=O)CC)OC(=O)NC(CCC(=O)[O-])c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C18H24ClNO6.Na/c1-3-5-17(25-16(23)4-2)26-18(24)20-14(10-11-15(21)22)12-6-8-13(19)9-7-12;/h6-9,14,17H,3-5,10-11H2,1-2H3,(H,20,24)(H,21,22);/q;+1/p-1
InChIKeyXUUMKLUUTKIBLG-UHFFFAOYSA-M
MW407.83 g/mol
LogP-0.28
Rot. Bonds10

About sodium 4-(4-chlorophenyl)-4-(1-propanoyloxybutoxycarbonylamino)butanoate

sodium 4-(4-chlorophenyl)-4-(1-propanoyloxybutoxycarbonylamino)butanoate (PubChem CID 66753606) has the molecular formula C18H23ClNNaO6 and a molecular weight of 407.83 g/mol. Its IUPAC name is sodium 4-(4-chlorophenyl)-4-(1-propanoyloxybutoxycarbonylamino)butanoate.

Molecular Properties

Compound Namesodium 4-(4-chlorophenyl)-4-(1-propanoyloxybutoxycarbonylamino)butanoate
PubChem CID66753606
Molecular FormulaC18H23ClNNaO6
Molecular Weight407.83 g/mol
Exact Mass407.11
IUPAC Namesodium 4-(4-chlorophenyl)-4-(1-propanoyloxybutoxycarbonylamino)butanoate
SMILESCCCC(OC(=O)CC)OC(=O)NC(CCC(=O)[O-])c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C18H24ClNO6.Na/c1-3-5-17(25-16(23)4-2)26-18(24)20-14(10-11-15(21)22)12-6-8-13(19)9-7-12;/h6-9,14,17H,3-5,10-11H2,1-2H3,(H,20,24)(H,21,22);/q;+1/p-1
InChIKeyXUUMKLUUTKIBLG-UHFFFAOYSA-M
XLogP-0.28
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-(4-chlorophenyl)-4-[(2-methyl-1-propanoyloxypropoxy)carbonylamino]butanoate
CID 66753375
sodium 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate
CID 66842420
sodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate
CID 66752918
benzyl 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate
CID 67328003
4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid
CID 66842256
[3-(butanoyloxymethoxycarbonylamino)-3-(4-chlorophenyl)propoxy]-methyl-oxophosphanium
CID 67200030
N-[1-(4-chlorophenyl)pentyl]acetamide
CID 23652178
sodium 2-(4-chlorophenyl)-4-[1-(cyclohexanecarbonyloxy)butoxycarbonylamino]butanoate
CID 66753563
sodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate
CID 154832871
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
[1-[[1-(4-chlorophenyl)-4-oxo-4-phenylmethoxybutyl]carbamoyloxy]-2-methylpropyl] benzoate
CID 66754059
(4R)-4-azaniumyl-4-(4-chlorophenyl)butanoate
CID 28744424

Frequently Asked Questions

What is the IUPAC name of sodium 4-(4-chlorophenyl)-4-(1-propanoyloxybutoxycarbonylamino)butanoate?
The IUPAC name of sodium 4-(4-chlorophenyl)-4-(1-propanoyloxybutoxycarbonylamino)butanoate (CID 66753606) is sodium 4-(4-chlorophenyl)-4-(1-propanoyloxybutoxycarbonylamino)butanoate.
What is the SMILES notation for sodium 4-(4-chlorophenyl)-4-(1-propanoyloxybutoxycarbonylamino)butanoate?
The canonical SMILES for sodium 4-(4-chlorophenyl)-4-(1-propanoyloxybutoxycarbonylamino)butanoate is CCCC(OC(=O)CC)OC(=O)NC(CCC(=O)[O-])c1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium 4-(4-chlorophenyl)-4-(1-propanoyloxybutoxycarbonylamino)butanoate?
The InChIKey is XUUMKLUUTKIBLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24ClNO6.Na/c1-3-5-17(25-16(23)4-2)26-18(24)20-14(10-11-15(21)22)12-6-8-13(19)9-7-12;/h6-9,14,17H,3-5,10-11H2,1-2H3,(H,20,24)(H,21,22);/q;+1/p-1.
What are the key properties of sodium 4-(4-chlorophenyl)-4-(1-propanoyloxybutoxycarbonylamino)butanoate?
sodium 4-(4-chlorophenyl)-4-(1-propanoyloxybutoxycarbonylamino)butanoate has a molecular weight of 407.83 g/mol, XLogP of -0.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(4-chlorophenyl)-4-(1-propanoyloxybutoxycarbonylamino)butanoate is sourced from PubChem (CID 66753606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).