ethane;(2S)-2-[2-[(2S)-2-[2-(2-phenylmethoxypropanoyloxy)propanoyloxy]propanoyl]oxypropanoyloxy]propanoic acid

C24H34O11 — CID 143088943

IUPACethane;(2S)-2-[2-[(2S)-2-[2-(2-phenylmethoxypropanoyloxy)propanoyloxy]propanoyl]oxypropanoyloxy]propanoic acid
SMILESCC.CC(OCc1ccccc1)C(=O)OC(C)C(=O)O[C@@H](C)C(=O)OC(C)C(=O)O[C@@H](C)C(=O)O
InChIInChI=1S/C22H28O11.C2H6/c1-12(18(23)24)30-20(26)14(3)32-22(28)16(5)33-21(27)15(4)31-19(25)13(2)29-11-17-9-7-6-8-10-17;1-2/h6-10,12-16H,11H2,1-5H3,(H,23,24);1-2H3/t12-,13?,14?,15?,16-;/m0./s1
InChIKeyBZUFVYFHHPKDKO-XYZHSRHRSA-N
MW498.53 g/mol
LogP2.43
Rot. Bonds12

About ethane;(2S)-2-[2-[(2S)-2-[2-(2-phenylmethoxypropanoyloxy)propanoyloxy]propanoyl]oxypropanoyloxy]propanoic acid

ethane;(2S)-2-[2-[(2S)-2-[2-(2-phenylmethoxypropanoyloxy)propanoyloxy]propanoyl]oxypropanoyloxy]propanoic acid (PubChem CID 143088943) has the molecular formula C24H34O11 and a molecular weight of 498.53 g/mol. Its IUPAC name is ethane;(2S)-2-[2-[(2S)-2-[2-(2-phenylmethoxypropanoyloxy)propanoyloxy]propanoyl]oxypropanoyloxy]propanoic acid.

Molecular Properties

Compound Nameethane;(2S)-2-[2-[(2S)-2-[2-(2-phenylmethoxypropanoyloxy)propanoyloxy]propanoyl]oxypropanoyloxy]propanoic acid
PubChem CID143088943
Molecular FormulaC24H34O11
Molecular Weight498.53 g/mol
Exact Mass498.21
IUPAC Nameethane;(2S)-2-[2-[(2S)-2-[2-(2-phenylmethoxypropanoyloxy)propanoyloxy]propanoyl]oxypropanoyloxy]propanoic acid
SMILESCC.CC(OCc1ccccc1)C(=O)OC(C)C(=O)O[C@@H](C)C(=O)OC(C)C(=O)O[C@@H](C)C(=O)O
InChIInChI=1S/C22H28O11.C2H6/c1-12(18(23)24)30-20(26)14(3)32-22(28)16(5)33-21(27)15(4)31-19(25)13(2)29-11-17-9-7-6-8-10-17;1-2/h6-10,12-16H,11H2,1-5H3,(H,23,24);1-2H3/t12-,13?,14?,15?,16-;/m0./s1
InChIKeyBZUFVYFHHPKDKO-XYZHSRHRSA-N
XLogP2.43
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-phenylmethoxypropanoate
CID 15731819
[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-hydroxypropanoate
CID 126705764
[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-acetyloxypropanoate
CID 126688958
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-acetyloxypropanoate
CID 126688929
(2R)-2-[(4-phenylphenyl)methoxy]propanoic acid
CID 104875216
[(2R)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] benzoate
CID 125121015
potassium 2-phenylmethoxypropanoylazanide
CID 143775552
(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
CID 134864943
(2S)-2-[[(2S)-2-phenylmethoxypropanoyl]amino]propanoic acid
CID 10777126
(1-oxo-1-phenylmethoxypropan-2-yl) 2-amino-3-methylbutanoate
CID 59575428
(2R,3R)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid
CID 10799879
(2R)-2-[(3-hydroxyphenyl)methoxy]propanoic acid
CID 104875246

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-2-[2-[(2S)-2-[2-(2-phenylmethoxypropanoyloxy)propanoyloxy]propanoyl]oxypropanoyloxy]propanoic acid?
The IUPAC name of ethane;(2S)-2-[2-[(2S)-2-[2-(2-phenylmethoxypropanoyloxy)propanoyloxy]propanoyl]oxypropanoyloxy]propanoic acid (CID 143088943) is ethane;(2S)-2-[2-[(2S)-2-[2-(2-phenylmethoxypropanoyloxy)propanoyloxy]propanoyl]oxypropanoyloxy]propanoic acid.
What is the SMILES notation for ethane;(2S)-2-[2-[(2S)-2-[2-(2-phenylmethoxypropanoyloxy)propanoyloxy]propanoyl]oxypropanoyloxy]propanoic acid?
The canonical SMILES for ethane;(2S)-2-[2-[(2S)-2-[2-(2-phenylmethoxypropanoyloxy)propanoyloxy]propanoyl]oxypropanoyloxy]propanoic acid is CC.CC(OCc1ccccc1)C(=O)OC(C)C(=O)O[C@@H](C)C(=O)OC(C)C(=O)O[C@@H](C)C(=O)O.
What is the InChIKey of ethane;(2S)-2-[2-[(2S)-2-[2-(2-phenylmethoxypropanoyloxy)propanoyloxy]propanoyl]oxypropanoyloxy]propanoic acid?
The InChIKey is BZUFVYFHHPKDKO-XYZHSRHRSA-N. The full InChI is InChI=1S/C22H28O11.C2H6/c1-12(18(23)24)30-20(26)14(3)32-22(28)16(5)33-21(27)15(4)31-19(25)13(2)29-11-17-9-7-6-8-10-17;1-2/h6-10,12-16H,11H2,1-5H3,(H,23,24);1-2H3/t12-,13?,14?,15?,16-;/m0./s1.
What are the key properties of ethane;(2S)-2-[2-[(2S)-2-[2-(2-phenylmethoxypropanoyloxy)propanoyloxy]propanoyl]oxypropanoyloxy]propanoic acid?
ethane;(2S)-2-[2-[(2S)-2-[2-(2-phenylmethoxypropanoyloxy)propanoyloxy]propanoyl]oxypropanoyloxy]propanoic acid has a molecular weight of 498.53 g/mol, XLogP of 2.43, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-2-[2-[(2S)-2-[2-(2-phenylmethoxypropanoyloxy)propanoyloxy]propanoyl]oxypropanoyloxy]propanoic acid is sourced from PubChem (CID 143088943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).