sodium 2-(4-chlorophenyl)-4-[1-(cyclohexanecarbonyloxy)butoxycarbonylamino]butanoate

C22H29ClNNaO6 — CID 66753563

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

About sodium 2-(4-chlorophenyl)-4-[1-(cyclohexanecarbonyloxy)butoxycarbonylamino]butanoate

sodium 2-(4-chlorophenyl)-4-[1-(cyclohexanecarbonyloxy)butoxycarbonylamino]butanoate (PubChem CID 66753563) has the molecular formula C22H29ClNNaO6 and a molecular weight of 461.92 g/mol. Its IUPAC name is sodium 2-(4-chlorophenyl)-4-[1-(cyclohexanecarbonyloxy)butoxycarbonylamino]butanoate.

Molecular Properties

Compound Namesodium 2-(4-chlorophenyl)-4-[1-(cyclohexanecarbonyloxy)butoxycarbonylamino]butanoate
PubChem CID66753563
Molecular FormulaC22H29ClNNaO6
Molecular Weight461.92 g/mol
Exact Mass461.16
IUPAC Namesodium 2-(4-chlorophenyl)-4-[1-(cyclohexanecarbonyloxy)butoxycarbonylamino]butanoate
SMILESCCCC(OC(=O)NCCC(C(=O)[O-])c1ccc(Cl)cc1)OC(=O)C1CCCCC1.[Na+]
InChIInChI=1S/C22H30ClNO6.Na/c1-2-6-19(29-21(27)16-7-4-3-5-8-16)30-22(28)24-14-13-18(20(25)26)15-9-11-17(23)12-10-15;/h9-12,16,18-19H,2-8,13-14H2,1H3,(H,24,28)(H,25,26);/q;+1/p-1
InChIKeyDTCHMUNQMDWJTR-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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Related Compounds

sodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate
CID 66753476
sodium;1-[[4-(4-chlorophenoxy)-4-oxobutyl]carbamoyloxy]butyl cyclopentanecarboxylate;hydride
CID 173014754
sodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate
CID 23701727
4-(1-benzoyloxybutoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid
CID 66753215
1-carbonochloridoyloxybutyl cyclopentanecarboxylate
CID 87135742
sodium 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoate
CID 66753701
sodium;[1-[[1-(4-chlorophenoxy)-1-oxobutan-2-yl]carbamoyloxy]-2-methylpropyl] cyclohexanecarboxylate;hydride
CID 173194013
sodium 2-(4-chlorophenyl)-4-(furan-2-carbonyloxymethoxycarbonylamino)butanoate
CID 66753505
sodium 4-(4-chlorophenyl)-4-(1-propanoyloxybutoxycarbonylamino)butanoate
CID 66753606
sodium 2-(4-chlorophenyl)-4-(3-phenylprop-2-enoyloxymethoxycarbonylamino)butanoate
CID 66842374
2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid
CID 66754617
4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid
CID 66752917

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-chlorophenyl)-4-[1-(cyclohexanecarbonyloxy)butoxycarbonylamino]butanoate?
The IUPAC name of sodium 2-(4-chlorophenyl)-4-[1-(cyclohexanecarbonyloxy)butoxycarbonylamino]butanoate (CID 66753563) is sodium 2-(4-chlorophenyl)-4-[1-(cyclohexanecarbonyloxy)butoxycarbonylamino]butanoate.
What is the SMILES notation for sodium 2-(4-chlorophenyl)-4-[1-(cyclohexanecarbonyloxy)butoxycarbonylamino]butanoate?
The canonical SMILES for sodium 2-(4-chlorophenyl)-4-[1-(cyclohexanecarbonyloxy)butoxycarbonylamino]butanoate is CCCC(OC(=O)NCCC(C(=O)[O-])c1ccc(Cl)cc1)OC(=O)C1CCCCC1.[Na+].
What is the InChIKey of sodium 2-(4-chlorophenyl)-4-[1-(cyclohexanecarbonyloxy)butoxycarbonylamino]butanoate?
The InChIKey is DTCHMUNQMDWJTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30ClNO6.Na/c1-2-6-19(29-21(27)16-7-4-3-5-8-16)30-22(28)24-14-13-18(20(25)26)15-9-11-17(23)12-10-15;/h9-12,16,18-19H,2-8,13-14H2,1H3,(H,24,28)(H,25,26);/q;+1/p-1.
What are the key properties of sodium 2-(4-chlorophenyl)-4-[1-(cyclohexanecarbonyloxy)butoxycarbonylamino]butanoate?
sodium 2-(4-chlorophenyl)-4-[1-(cyclohexanecarbonyloxy)butoxycarbonylamino]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 2-(4-chlorophenyl)-4-[1-(cyclohexanecarbonyloxy)butoxycarbonylamino]butanoate is sourced from PubChem (CID 66753563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).