(2S)-2-[(3S)-3-[(3S)-3-[(3S)-3-acetyloxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxybutanedioic acid

C18H20O18 — CID 10792169

IUPAC(2S)-2-[(3S)-3-[(3S)-3-[(3S)-3-acetyloxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxybutanedioic acid
SMILESCC(=O)O[C@@H](CC(=O)O[C@@H](CC(=O)O[C@@H](CC(=O)O[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C18H20O18/c1-6(19)33-8(16(27)28)3-12(22)35-10(18(31)32)5-14(24)36-9(17(29)30)4-13(23)34-7(15(25)26)2-11(20)21/h7-10H,2-5H2,1H3,(H,20,21)(H,25,26)(H,27,28)(H,29,30)(H,31,32)/t7-,8-,9-,10-/m0/s1
InChIKeyDCJQHIVIQSJOLU-XKNYDFJKSA-N
MW524.34 g/mol
LogP-2.36
Rot. Bonds16

About (2S)-2-[(3S)-3-[(3S)-3-[(3S)-3-acetyloxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxybutanedioic acid

(2S)-2-[(3S)-3-[(3S)-3-[(3S)-3-acetyloxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxybutanedioic acid (PubChem CID 10792169) has the molecular formula C18H20O18 and a molecular weight of 524.34 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-[(3S)-3-[(3S)-3-acetyloxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxybutanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-[(3S)-3-[(3S)-3-acetyloxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxybutanedioic acid
PubChem CID10792169
Molecular FormulaC18H20O18
Molecular Weight524.34 g/mol
Exact Mass524.06
IUPAC Name(2S)-2-[(3S)-3-[(3S)-3-[(3S)-3-acetyloxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxybutanedioic acid
SMILESCC(=O)O[C@@H](CC(=O)O[C@@H](CC(=O)O[C@@H](CC(=O)O[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C18H20O18/c1-6(19)33-8(16(27)28)3-12(22)35-10(18(31)32)5-14(24)36-9(17(29)30)4-13(23)34-7(15(25)26)2-11(20)21/h7-10H,2-5H2,1H3,(H,20,21)(H,25,26)(H,27,28)(H,29,30)(H,31,32)/t7-,8-,9-,10-/m0/s1
InChIKeyDCJQHIVIQSJOLU-XKNYDFJKSA-N
XLogP-2.36
TPSA291.70 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.34
LogP ≤ 5-2.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxybutanedioic acid;ethane
CID 90962940
(2R)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 122670613
2-acetyloxybutanoic acid
CID 13327294
(2R)-2-acetyloxypentanedioic acid
CID 150835341
(2R)-2-acetyloxy-4-methylpentanoic acid
CID 71346795
(3S)-3-acetyloxy-4-oxo-4-[(2S)-1-oxo-1-phosphanyloxypropan-2-yl]oxybutanoic acid
CID 130211106
(2R)-2-ethoxybutanedioic acid
CID 101245963
dimethyl (2R)-2-acetyloxybutanedioate
CID 12723152
(2S)-2-acetyloxy-3-cyanopropanoic acid
CID 148549331
(3S)-3-acetyloxy-4-morpholin-4-yl-4-oxobutanoic acid
CID 58619493
(3S)-3-acetyloxy-4-oxo-4-[(2S)-1-oxo-1-phosphorosopropan-2-yl]oxybutanoic acid
CID 130222086
3-acetyloxy-4-morpholin-4-yl-4-oxobutanoic acid
CID 22054018

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-[(3S)-3-[(3S)-3-acetyloxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxybutanedioic acid?
The IUPAC name of (2S)-2-[(3S)-3-[(3S)-3-[(3S)-3-acetyloxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxybutanedioic acid (CID 10792169) is (2S)-2-[(3S)-3-[(3S)-3-[(3S)-3-acetyloxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxybutanedioic acid.
What is the SMILES notation for (2S)-2-[(3S)-3-[(3S)-3-[(3S)-3-acetyloxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxybutanedioic acid?
The canonical SMILES for (2S)-2-[(3S)-3-[(3S)-3-[(3S)-3-acetyloxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxybutanedioic acid is CC(=O)O[C@@H](CC(=O)O[C@@H](CC(=O)O[C@@H](CC(=O)O[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(3S)-3-[(3S)-3-[(3S)-3-acetyloxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxybutanedioic acid?
The InChIKey is DCJQHIVIQSJOLU-XKNYDFJKSA-N. The full InChI is InChI=1S/C18H20O18/c1-6(19)33-8(16(27)28)3-12(22)35-10(18(31)32)5-14(24)36-9(17(29)30)4-13(23)34-7(15(25)26)2-11(20)21/h7-10H,2-5H2,1H3,(H,20,21)(H,25,26)(H,27,28)(H,29,30)(H,31,32)/t7-,8-,9-,10-/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-[(3S)-3-[(3S)-3-acetyloxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxybutanedioic acid?
(2S)-2-[(3S)-3-[(3S)-3-[(3S)-3-acetyloxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxybutanedioic acid has a molecular weight of 524.34 g/mol, XLogP of -2.36, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-[(3S)-3-[(3S)-3-acetyloxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxybutanedioic acid is sourced from PubChem (CID 10792169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).