[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium

C16H30N2O8+2 — CID 174457270

IUPAC[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C16H28N2O8/c1-17(2,3)9-11(7-13(19)20)25-15(23)16(24)26-12(8-14(21)22)10-18(4,5)6/h11-12H,7-10H2,1-6H3/p+2/t11-,12-/m1/s1
InChIKeyXNUBVQZRGOHTPR-VXGBXAGGSA-P
MW378.42 g/mol
LogP-0.83
Rot. Bonds10

About [(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium

[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium (PubChem CID 174457270) has the molecular formula C16H30N2O8+2 and a molecular weight of 378.42 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium
PubChem CID174457270
Molecular FormulaC16H30N2O8+2
Molecular Weight378.42 g/mol
Exact Mass378.20
IUPAC Name[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C16H28N2O8/c1-17(2,3)9-11(7-13(19)20)25-15(23)16(24)26-12(8-14(21)22)10-18(4,5)6/h11-12H,7-10H2,1-6H3/p+2/t11-,12-/m1/s1
InChIKeyXNUBVQZRGOHTPR-VXGBXAGGSA-P
XLogP-0.83
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
(2-acetyloxy-3-carboxypropyl)-trimethylazanium bromide
CID 85078131
[(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium
CID 53252491
[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium
CID 169446575
(3-carboxy-2-methoxypropyl)-trimethylazanium
CID 10219645
[(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium
CID 174950971
[(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium
CID 53481623
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid
CID 10286492
[(2R)-3-carboxy-2-propan-2-ylsulfanylcarbonyloxypropyl]-trimethylazanium
CID 167418351
[(2R)-2-aminooxy-3-carboxypropyl]-trimethylazanium;hydrochloride
CID 174619821
[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-3-carboxypropyl]-trimethylazanium;hydrochloride
CID 174606906

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium (CID 174457270) is [(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium is C[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium?
The InChIKey is XNUBVQZRGOHTPR-VXGBXAGGSA-P. The full InChI is InChI=1S/C16H28N2O8/c1-17(2,3)9-11(7-13(19)20)25-15(23)16(24)26-12(8-14(21)22)10-18(4,5)6/h11-12H,7-10H2,1-6H3/p+2/t11-,12-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium?
[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium has a molecular weight of 378.42 g/mol, XLogP of -0.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 174457270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).