[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]azanium;[(1S)-1-carboxy-2-methylpropyl]azanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate

C27H37N4O13P — CID 162348665

IUPAC[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]azanium;[(1S)-1-carboxy-2-methylpropyl]azanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
SMILESCC(C)[C@H]([NH3+])C(=O)O.O=C([O-])c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1.[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H12N2O2.C11H14NO9P.C5H11NO2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16;1-3(2)4(6)5(7)8/h1-4,6,9,13H,5,12H2,(H,14,15);1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19);3-4H,6H2,1-2H3,(H,7,8)/t9-;7-,8-,9-,10-;4-/m010/s1
InChIKeyFSOBBXUIJWVYAS-LGZAWYCMSA-N
MW656.58 g/mol
LogP-4.45
Rot. Bonds10

About [(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]azanium;[(1S)-1-carboxy-2-methylpropyl]azanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate

[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]azanium;[(1S)-1-carboxy-2-methylpropyl]azanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate (PubChem CID 162348665) has the molecular formula C27H37N4O13P and a molecular weight of 656.58 g/mol. Its IUPAC name is [(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]azanium;[(1S)-1-carboxy-2-methylpropyl]azanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]azanium;[(1S)-1-carboxy-2-methylpropyl]azanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
PubChem CID162348665
Molecular FormulaC27H37N4O13P
Molecular Weight656.58 g/mol
Exact Mass656.21
IUPAC Name[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]azanium;[(1S)-1-carboxy-2-methylpropyl]azanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
SMILESCC(C)[C@H]([NH3+])C(=O)O.O=C([O-])c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1.[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H12N2O2.C11H14NO9P.C5H11NO2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16;1-3(2)4(6)5(7)8/h1-4,6,9,13H,5,12H2,(H,14,15);1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19);3-4H,6H2,1-2H3,(H,7,8)/t9-;7-,8-,9-,10-;4-/m010/s1
InChIKeyFSOBBXUIJWVYAS-LGZAWYCMSA-N
XLogP-4.45
TPSA311.79 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.58
LogP ≤ 5-4.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]azanium;[(1S)-1-carboxy-2-methylpropyl]azanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 170650207
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 156789250
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;[(1S)-1-carboxy-2-methylpropyl]azanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 158129132
sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;hydride
CID 175606704
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]azanium
CID 156789251
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-hydroxyethyl]azanium
CID 157020844
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-[2-(trimethylazaniumyl)acetyl]oxycarbonylpyridin-1-ium-1-yl]oxolan-2-yl]methyl phosphate
CID 146317459
[(2S,3R,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 46936370
[(2S,3R,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 91746274
[(2R,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 146462888
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 161247020

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]azanium;[(1S)-1-carboxy-2-methylpropyl]azanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?
The IUPAC name of [(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]azanium;[(1S)-1-carboxy-2-methylpropyl]azanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate (CID 162348665) is [(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]azanium;[(1S)-1-carboxy-2-methylpropyl]azanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate.
What is the SMILES notation for [(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]azanium;[(1S)-1-carboxy-2-methylpropyl]azanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?
The canonical SMILES for [(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]azanium;[(1S)-1-carboxy-2-methylpropyl]azanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate is CC(C)[C@H]([NH3+])C(=O)O.O=C([O-])c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1.[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of [(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]azanium;[(1S)-1-carboxy-2-methylpropyl]azanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?
The InChIKey is FSOBBXUIJWVYAS-LGZAWYCMSA-N. The full InChI is InChI=1S/C11H12N2O2.C11H14NO9P.C5H11NO2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16;1-3(2)4(6)5(7)8/h1-4,6,9,13H,5,12H2,(H,14,15);1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19);3-4H,6H2,1-2H3,(H,7,8)/t9-;7-,8-,9-,10-;4-/m010/s1.
What are the key properties of [(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]azanium;[(1S)-1-carboxy-2-methylpropyl]azanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?
[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]azanium;[(1S)-1-carboxy-2-methylpropyl]azanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate has a molecular weight of 656.58 g/mol, XLogP of -4.45, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]azanium;[(1S)-1-carboxy-2-methylpropyl]azanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 162348665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).