[(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium

C18H32N2O8+2 — CID 53252491

IUPAC[(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@H](CC(=O)O)OC(=O)/C=C/C(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C18H30N2O8/c1-19(2,3)11-13(9-15(21)22)27-17(25)7-8-18(26)28-14(10-16(23)24)12-20(4,5)6/h7-8,13-14H,9-12H2,1-6H3/p+2/b8-7+/t13-,14-/m0/s1
InChIKeyBKTAOZMPIACPMH-SWICKSTGSA-P
MW404.46 g/mol
LogP-0.27
Rot. Bonds12

About [(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium

[(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium (PubChem CID 53252491) has the molecular formula C18H32N2O8+2 and a molecular weight of 404.46 g/mol. Its IUPAC name is [(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium
PubChem CID53252491
Molecular FormulaC18H32N2O8+2
Molecular Weight404.46 g/mol
Exact Mass404.21
IUPAC Name[(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@H](CC(=O)O)OC(=O)/C=C/C(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C18H30N2O8/c1-19(2,3)11-13(9-15(21)22)27-17(25)7-8-18(26)28-14(10-16(23)24)12-20(4,5)6/h7-8,13-14H,9-12H2,1-6H3/p+2/b8-7+/t13-,14-/m0/s1
InChIKeyBKTAOZMPIACPMH-SWICKSTGSA-P
XLogP-0.27
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium with MolForge

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Related Compounds

[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium
CID 174457270
[(2R)-3-carboxy-2-[(E)-dodec-2-enoyl]oxypropyl]-trimethylazanium
CID 88861957
[3-carboxy-2-[(E)-non-2-enoyl]oxypropyl]-trimethylazanium
CID 156962714
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid
CID 10286492
[3-carboxy-2-[(2E,6E)-11-carboxyundeca-2,6-dienoyl]oxypropyl]-trimethylazanium
CID 156961849
(2-acetyloxy-3-carboxypropyl)-trimethylazanium bromide
CID 85078131
[3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium
CID 121454205
[3-carboxy-2-[(2E,4E)-hexadeca-2,4-dienoyl]oxypropyl]-trimethylazanium
CID 156962270
[(2R)-2-aminooxy-3-carboxypropyl]-trimethylazanium;hydrochloride
CID 174619821
[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium
CID 169446575

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium (CID 53252491) is [(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium is C[N+](C)(C)C[C@H](CC(=O)O)OC(=O)/C=C/C(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium?
The InChIKey is BKTAOZMPIACPMH-SWICKSTGSA-P. The full InChI is InChI=1S/C18H30N2O8/c1-19(2,3)11-13(9-15(21)22)27-17(25)7-8-18(26)28-14(10-16(23)24)12-20(4,5)6/h7-8,13-14H,9-12H2,1-6H3/p+2/b8-7+/t13-,14-/m0/s1.
What are the key properties of [(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium?
[(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium has a molecular weight of 404.46 g/mol, XLogP of -0.27, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 53252491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).