sodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate

C19H25ClNNaO6 — CID 23701727

IUPACsodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate
SMILESCC(C)C(=O)O[C@H](OC(=O)NCCC(C(=O)[O-])c1ccc(Cl)cc1)C(C)C.[Na+]
InChIInChI=1S/C19H26ClNO6.Na/c1-11(2)17(24)26-18(12(3)4)27-19(25)21-10-9-15(16(22)23)13-5-7-14(20)8-6-13;/h5-8,11-12,15,18H,9-10H2,1-4H3,(H,21,25)(H,22,23);/q;+1/p-1/t15?,18-;/m1./s1
InChIKeyWYPJHKIIXXSIPS-RUMBQWAVSA-M
MW421.85 g/mol
LogP-0.52
Rot. Bonds9

About sodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate

sodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate (PubChem CID 23701727) has the molecular formula C19H25ClNNaO6 and a molecular weight of 421.85 g/mol. Its IUPAC name is sodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate.

Molecular Properties

Compound Namesodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate
PubChem CID23701727
Molecular FormulaC19H25ClNNaO6
Molecular Weight421.85 g/mol
Exact Mass421.13
IUPAC Namesodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate
SMILESCC(C)C(=O)O[C@H](OC(=O)NCCC(C(=O)[O-])c1ccc(Cl)cc1)C(C)C.[Na+]
InChIInChI=1S/C19H26ClNO6.Na/c1-11(2)17(24)26-18(12(3)4)27-19(25)21-10-9-15(16(22)23)13-5-7-14(20)8-6-13;/h5-8,11-12,15,18H,9-10H2,1-4H3,(H,21,25)(H,22,23);/q;+1/p-1/t15?,18-;/m1./s1
InChIKeyWYPJHKIIXXSIPS-RUMBQWAVSA-M
XLogP-0.52
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.85
LogP ≤ 5-0.52
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 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoate
CID 66753701
sodium 2-(4-chlorophenyl)-4-[1-(cyclohexanecarbonyloxy)butoxycarbonylamino]butanoate
CID 66753563
sodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate
CID 66753476
sodium 2-(4-chlorophenyl)-4-(furan-2-carbonyloxymethoxycarbonylamino)butanoate
CID 66753505
sodium 2-(4-chlorophenyl)-4-(3-phenylprop-2-enoyloxymethoxycarbonylamino)butanoate
CID 66842374
[(1S)-2-methyl-1-(propylcarbamoyloxy)propyl] 2-methylpropanoate
CID 173052886
2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid
CID 66754617
4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid
CID 66752917
2-(4-chlorophenyl)-4-[formyl-[2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid
CID 87135552
sodium 4-(4-chlorophenyl)-4-[(2-methyl-1-propanoyloxypropoxy)carbonylamino]butanoate
CID 66753375
(3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662602
(3R)-3-(4-chlorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662741

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate?
The IUPAC name of sodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate (CID 23701727) is sodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate.
What is the SMILES notation for sodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate?
The canonical SMILES for sodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate is CC(C)C(=O)O[C@H](OC(=O)NCCC(C(=O)[O-])c1ccc(Cl)cc1)C(C)C.[Na+].
What is the InChIKey of sodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate?
The InChIKey is WYPJHKIIXXSIPS-RUMBQWAVSA-M. The full InChI is InChI=1S/C19H26ClNO6.Na/c1-11(2)17(24)26-18(12(3)4)27-19(25)21-10-9-15(16(22)23)13-5-7-14(20)8-6-13;/h5-8,11-12,15,18H,9-10H2,1-4H3,(H,21,25)(H,22,23);/q;+1/p-1/t15?,18-;/m1./s1.
What are the key properties of sodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate?
sodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate has a molecular weight of 421.85 g/mol, XLogP of -0.52, 9 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-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate is sourced from PubChem (CID 23701727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).