(2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

C10H15NO11 — CID 86749178

IUPAC(2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESN[C@@H](CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C4H7NO4/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-2(4(8)9)1-3(6)7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2H,1,5H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
InChIKeyWVMZGOKTAJOYIQ-WNQIDUERSA-N
MW325.23 g/mol
LogP-2.38
Rot. Bonds8

About (2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

(2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 86749178) has the molecular formula C10H15NO11 and a molecular weight of 325.23 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID86749178
Molecular FormulaC10H15NO11
Molecular Weight325.23 g/mol
Exact Mass325.06
IUPAC Name(2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESN[C@@H](CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C4H7NO4/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-2(4(8)9)1-3(6)7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2H,1,5H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
InChIKeyWVMZGOKTAJOYIQ-WNQIDUERSA-N
XLogP-2.38
TPSA232.75 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.23
LogP ≤ 5-2.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-3-hydroxypropanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 162063956
(2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 160666361
tris(2-aminobutanedioic acid);iron(3+)
CID 10456673
2-aminobutanedioic acid;selane
CID 174828111
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
(2S)-2-aminobutanedioic acid;molybdenum
CID 174753178
2-aminobutanedioic acid;molybdenum
CID 76550864
tris((2S)-2-aminobutanedioic acid);phosphane
CID 172741864
azanium (2S)-2-aminobutanedioic acid
CID 10130050
CID 131864134
CID 131864134
2-hydroxy-1,2,3-Propanetricarboxylic acid calcium salt hydroxybutanedioic acid calcium salt
CID 156595519
2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;zinc
CID 173117475

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of (2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 86749178) is (2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for (2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is N[C@@H](CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is WVMZGOKTAJOYIQ-WNQIDUERSA-N. The full InChI is InChI=1S/C6H8O7.C4H7NO4/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-2(4(8)9)1-3(6)7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2H,1,5H2,(H,6,7)(H,8,9)/t;2-/m.0/s1.
What are the key properties of (2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
(2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 325.23 g/mol, XLogP of -2.38, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 86749178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).