(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

C27H37N4O13P — CID 158129132

IUPAC(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
SMILESCC(C)[C@H]([NH3+])C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C([O-])c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1
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-3.11
Rot. Bonds10

About (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

(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 (PubChem CID 158129132) has the molecular formula C27H37N4O13P and a molecular weight of 656.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158129132
Molecular FormulaC27H37N4O13P
Molecular Weight656.58 g/mol
Exact Mass656.21
IUPAC Name(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
SMILESCC(C)[C@H]([NH3+])C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C([O-])c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1
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-3.11
TPSA307.34 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.58
LogP ≤ 5-3.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[(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
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;[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,3R,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 91746274
[(2S,3R,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 46936370
[(2R,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 146462888
[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 15737495
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(3-propoxycarbonylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 146307462
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid
CID 121440286
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H]([NH3+])C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C([O-])c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of (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?
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 (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?
(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 has a molecular weight of 656.58 g/mol, XLogP of -3.11, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158129132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).