sodium (2R,3R)-4-(3,3-diphenylpropoxy)-2,3-dihydroxy-4-oxobutanoate

C19H19NaO6 — CID 164603858

IUPACsodium (2R,3R)-4-(3,3-diphenylpropoxy)-2,3-dihydroxy-4-oxobutanoate
SMILESO=C([O-])[C@H](O)[C@@H](O)C(=O)OCCC(c1ccccc1)c1ccccc1.[Na+]
InChIInChI=1S/C19H20O6.Na/c20-16(18(22)23)17(21)19(24)25-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14;/h1-10,15-17,20-21H,11-12H2,(H,22,23);/q;+1/p-1/t16-,17-;/m1./s1
InChIKeyUOGXWASGAOIXRY-GBNZRNLASA-M
MW366.35 g/mol
LogP-2.77
Rot. Bonds8

About sodium (2R,3R)-4-(3,3-diphenylpropoxy)-2,3-dihydroxy-4-oxobutanoate

sodium (2R,3R)-4-(3,3-diphenylpropoxy)-2,3-dihydroxy-4-oxobutanoate (PubChem CID 164603858) has the molecular formula C19H19NaO6 and a molecular weight of 366.35 g/mol. Its IUPAC name is sodium (2R,3R)-4-(3,3-diphenylpropoxy)-2,3-dihydroxy-4-oxobutanoate.

Molecular Properties

Compound Namesodium (2R,3R)-4-(3,3-diphenylpropoxy)-2,3-dihydroxy-4-oxobutanoate
PubChem CID164603858
Molecular FormulaC19H19NaO6
Molecular Weight366.35 g/mol
Exact Mass366.11
IUPAC Namesodium (2R,3R)-4-(3,3-diphenylpropoxy)-2,3-dihydroxy-4-oxobutanoate
SMILESO=C([O-])[C@H](O)[C@@H](O)C(=O)OCCC(c1ccccc1)c1ccccc1.[Na+]
InChIInChI=1S/C19H20O6.Na/c20-16(18(22)23)17(21)19(24)25-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14;/h1-10,15-17,20-21H,11-12H2,(H,22,23);/q;+1/p-1/t16-,17-;/m1./s1
InChIKeyUOGXWASGAOIXRY-GBNZRNLASA-M
XLogP-2.77
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 5-2.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,3-diphenylpropyl 2,2-difluoro-2-sulfanylacetate
CID 87797111
bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130
3-amino-2-hydroxy-3-phenylpropanoate
CID 22033560
bis[3-(4-ethylphenyl)-3-phenylpropyl] carbonate
CID 67180371
3,3-diphenylpropyl 3-oxopentanoate
CID 70118835
[(3R)-3-(4-methoxyphenyl)-3-phenylpropyl] acetate
CID 101478548
sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate
CID 23679091
disodium;2-[carboxylato(phenyl)methoxy]-2-phenylacetate
CID 91666684
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
10-(2-hydroxy-2-phenylacetyl)oxydecyl 2-hydroxy-2-phenylacetate
CID 123268996
[(3S)-3-amino-3-phenylpropyl] carbamate
CID 90391967
2-ethoxyethyl (3R)-3-amino-2-hydroxy-3-phenylpropanoate
CID 69049238

Frequently Asked Questions

What is the IUPAC name of sodium (2R,3R)-4-(3,3-diphenylpropoxy)-2,3-dihydroxy-4-oxobutanoate?
The IUPAC name of sodium (2R,3R)-4-(3,3-diphenylpropoxy)-2,3-dihydroxy-4-oxobutanoate (CID 164603858) is sodium (2R,3R)-4-(3,3-diphenylpropoxy)-2,3-dihydroxy-4-oxobutanoate.
What is the SMILES notation for sodium (2R,3R)-4-(3,3-diphenylpropoxy)-2,3-dihydroxy-4-oxobutanoate?
The canonical SMILES for sodium (2R,3R)-4-(3,3-diphenylpropoxy)-2,3-dihydroxy-4-oxobutanoate is O=C([O-])[C@H](O)[C@@H](O)C(=O)OCCC(c1ccccc1)c1ccccc1.[Na+].
What is the InChIKey of sodium (2R,3R)-4-(3,3-diphenylpropoxy)-2,3-dihydroxy-4-oxobutanoate?
The InChIKey is UOGXWASGAOIXRY-GBNZRNLASA-M. The full InChI is InChI=1S/C19H20O6.Na/c20-16(18(22)23)17(21)19(24)25-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14;/h1-10,15-17,20-21H,11-12H2,(H,22,23);/q;+1/p-1/t16-,17-;/m1./s1.
What are the key properties of sodium (2R,3R)-4-(3,3-diphenylpropoxy)-2,3-dihydroxy-4-oxobutanoate?
sodium (2R,3R)-4-(3,3-diphenylpropoxy)-2,3-dihydroxy-4-oxobutanoate has a molecular weight of 366.35 g/mol, XLogP of -2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R,3R)-4-(3,3-diphenylpropoxy)-2,3-dihydroxy-4-oxobutanoate is sourced from PubChem (CID 164603858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).