4-[2-(3-carboxypropanoyloxy)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropoxy]-4-oxobutanoic acid

C18H27O16P — CID 174184640

IUPAC4-[2-(3-carboxypropanoyloxy)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropoxy]-4-oxobutanoic acid
SMILESCC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CCC(=O)O)OC(=O)CCC(=O)O)OC(C)=O
InChIInChI=1S/C18H27O16P/c1-11(19)29-7-13(33-12(2)20)9-31-35(27,28)32-10-14(34-18(26)6-4-16(23)24)8-30-17(25)5-3-15(21)22/h13-14H,3-10H2,1-2H3,(H,21,22)(H,23,24)(H,27,28)/t13-,14?/m1/s1
InChIKeyQLIGVVHNQOIWAL-KWCCSABGSA-N
MW530.37 g/mol
LogP-0.20
Rot. Bonds18

About 4-[2-(3-carboxypropanoyloxy)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropoxy]-4-oxobutanoic acid

4-[2-(3-carboxypropanoyloxy)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropoxy]-4-oxobutanoic acid (PubChem CID 174184640) has the molecular formula C18H27O16P and a molecular weight of 530.37 g/mol. Its IUPAC name is 4-[2-(3-carboxypropanoyloxy)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(3-carboxypropanoyloxy)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropoxy]-4-oxobutanoic acid
PubChem CID174184640
Molecular FormulaC18H27O16P
Molecular Weight530.37 g/mol
Exact Mass530.10
IUPAC Name4-[2-(3-carboxypropanoyloxy)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropoxy]-4-oxobutanoic acid
SMILESCC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CCC(=O)O)OC(=O)CCC(=O)O)OC(C)=O
InChIInChI=1S/C18H27O16P/c1-11(19)29-7-13(33-12(2)20)9-31-35(27,28)32-10-14(34-18(26)6-4-16(23)24)8-30-17(25)5-3-15(21)22/h13-14H,3-10H2,1-2H3,(H,21,22)(H,23,24)(H,27,28)/t13-,14?/m1/s1
InChIKeyQLIGVVHNQOIWAL-KWCCSABGSA-N
XLogP-0.20
TPSA235.56 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.37
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate
CID 174184623
[3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(propan-2-ylamino)propanoyloxy]propyl] 3-(propan-2-ylamino)propanoate
CID 174184613
4-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(4-oxopentanoyloxy)propoxy]-4-oxobutanoic acid
CID 174184491
[2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate
CID 174184622
[(2R)-1-acetyloxy-3-[[(2S)-3-[[(2R)-2-acetyloxy-3-butanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 155295761
[3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate
CID 174184892
[(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octadecanoate
CID 163201272
4-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-oxobutanoic acid
CID 134812399
[(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] propanoate;propane
CID 163183432
5-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(5-oxohexanoyloxy)propoxy]-5-oxopentanoic acid
CID 174184490
[2-acetyloxy-3-[2-hydrazinylethoxy(hydroxy)phosphoryl]oxypropyl] acetate
CID 135291453
[(2R)-1-acetyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] undecanoate
CID 25229556

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-carboxypropanoyloxy)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(3-carboxypropanoyloxy)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropoxy]-4-oxobutanoic acid (CID 174184640) is 4-[2-(3-carboxypropanoyloxy)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(3-carboxypropanoyloxy)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(3-carboxypropanoyloxy)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropoxy]-4-oxobutanoic acid is CC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CCC(=O)O)OC(=O)CCC(=O)O)OC(C)=O.
What is the InChIKey of 4-[2-(3-carboxypropanoyloxy)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropoxy]-4-oxobutanoic acid?
The InChIKey is QLIGVVHNQOIWAL-KWCCSABGSA-N. The full InChI is InChI=1S/C18H27O16P/c1-11(19)29-7-13(33-12(2)20)9-31-35(27,28)32-10-14(34-18(26)6-4-16(23)24)8-30-17(25)5-3-15(21)22/h13-14H,3-10H2,1-2H3,(H,21,22)(H,23,24)(H,27,28)/t13-,14?/m1/s1.
What are the key properties of 4-[2-(3-carboxypropanoyloxy)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropoxy]-4-oxobutanoic acid?
4-[2-(3-carboxypropanoyloxy)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropoxy]-4-oxobutanoic acid has a molecular weight of 530.37 g/mol, XLogP of -0.20, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-carboxypropanoyloxy)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropoxy]-4-oxobutanoic acid is sourced from PubChem (CID 174184640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).