sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanoate

C13H18NNaO3 — CID 58999949

IUPACsodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanoate
SMILESCC(C)(CO)NC(C)(C(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C13H19NO3.Na/c1-12(2,9-15)14-13(3,11(16)17)10-7-5-4-6-8-10;/h4-8,14-15H,9H2,1-3H3,(H,16,17);/q;+1/p-1
InChIKeyJKGFCTRIMRSTIS-UHFFFAOYSA-M
MW259.28 g/mol
LogP-2.98
Rot. Bonds5

About sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanoate

sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanoate (PubChem CID 58999949) has the molecular formula C13H18NNaO3 and a molecular weight of 259.28 g/mol. Its IUPAC name is sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanoate.

Molecular Properties

Compound Namesodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanoate
PubChem CID58999949
Molecular FormulaC13H18NNaO3
Molecular Weight259.28 g/mol
Exact Mass259.12
IUPAC Namesodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanoate
SMILESCC(C)(CO)NC(C)(C(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C13H19NO3.Na/c1-12(2,9-15)14-13(3,11(16)17)10-7-5-4-6-8-10;/h4-8,14-15H,9H2,1-3H3,(H,16,17);/q;+1/p-1
InChIKeyJKGFCTRIMRSTIS-UHFFFAOYSA-M
XLogP-2.98
TPSA72.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 5-2.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 2-methyl-2-phenylpropanoate
CID 141248267
magnesium bis(2-methyl-2-phenylpropanoate)
CID 141248278
(2S)-2-hydroxy-2-phenylpropanoate
CID 6932633
2-hydroxy-2,2-diphenylacetate;hydrochloride
CID 21418239
calcium 2-tert-butyl-2-phenylpropanedioate
CID 153423901
(1-hydroxy-2-phenylpropan-2-yl)urea
CID 105059189
2-[(2,2-difluoro-2-phenylethyl)amino]-2-methylpropan-1-ol
CID 116788835
(2R)-2-acetamido-2-phenylpropanoic acid
CID 91535796
potassium;sodium;2-phenyl-2-propan-2-ylpropanedioate
CID 139411731
(2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate
CID 101271066
N-(3-hydroxy-2,2-dimethylpropyl)-2-(4-methylanilino)-2-phenylpropanamide
CID 50974721
sodium 2-methyl-2-phenyltetradecanoate
CID 175370916

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanoate?
The IUPAC name of sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanoate (CID 58999949) is sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanoate.
What is the SMILES notation for sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanoate?
The canonical SMILES for sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanoate is CC(C)(CO)NC(C)(C(=O)[O-])c1ccccc1.[Na+].
What is the InChIKey of sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanoate?
The InChIKey is JKGFCTRIMRSTIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19NO3.Na/c1-12(2,9-15)14-13(3,11(16)17)10-7-5-4-6-8-10;/h4-8,14-15H,9H2,1-3H3,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanoate?
sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanoate has a molecular weight of 259.28 g/mol, XLogP of -2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanoate is sourced from PubChem (CID 58999949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).