sodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate

C22H29ClNNaO6 — CID 66753476

IUPACsodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate
SMILESCCCC(=O)OC(OC(=O)NCCC(C(=O)[O-])c1ccc(Cl)cc1)C1CCCCC1.[Na+]
InChIInChI=1S/C22H30ClNO6.Na/c1-2-6-19(25)29-21(16-7-4-3-5-8-16)30-22(28)24-14-13-18(20(26)27)15-9-11-17(23)12-10-15;/h9-12,16,18,21H,2-8,13-14H2,1H3,(H,24,28)(H,26,27);/q;+1/p-1
InChIKeyVKUGFBDBFYCWCV-UHFFFAOYSA-M
MW461.92 g/mol
LogP0.54
Rot. Bonds10

About sodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate

sodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate (PubChem CID 66753476) has the molecular formula C22H29ClNNaO6 and a molecular weight of 461.92 g/mol. Its IUPAC name is sodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate.

Molecular Properties

Compound Namesodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate
PubChem CID66753476
Molecular FormulaC22H29ClNNaO6
Molecular Weight461.92 g/mol
Exact Mass461.16
IUPAC Namesodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate
SMILESCCCC(=O)OC(OC(=O)NCCC(C(=O)[O-])c1ccc(Cl)cc1)C1CCCCC1.[Na+]
InChIInChI=1S/C22H30ClNO6.Na/c1-2-6-19(25)29-21(16-7-4-3-5-8-16)30-22(28)24-14-13-18(20(26)27)15-9-11-17(23)12-10-15;/h9-12,16,18,21H,2-8,13-14H2,1H3,(H,24,28)(H,26,27);/q;+1/p-1
InChIKeyVKUGFBDBFYCWCV-UHFFFAOYSA-M
XLogP0.54
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.92
LogP ≤ 50.54
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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Frequently Asked Questions

What is the IUPAC name of sodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate?
The IUPAC name of sodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate (CID 66753476) is sodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate.
What is the SMILES notation for sodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate?
The canonical SMILES for sodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate is CCCC(=O)OC(OC(=O)NCCC(C(=O)[O-])c1ccc(Cl)cc1)C1CCCCC1.[Na+].
What is the InChIKey of sodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate?
The InChIKey is VKUGFBDBFYCWCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30ClNO6.Na/c1-2-6-19(25)29-21(16-7-4-3-5-8-16)30-22(28)24-14-13-18(20(26)27)15-9-11-17(23)12-10-15;/h9-12,16,18,21H,2-8,13-14H2,1H3,(H,24,28)(H,26,27);/q;+1/p-1.
What are the key properties of sodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate?
sodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate has a molecular weight of 461.92 g/mol, XLogP of 0.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate is sourced from PubChem (CID 66753476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).