tris((2S)-2-aminobutanedioic acid);phosphane

C12H27N3O12P2 — CID 172741864

IUPACtris((2S)-2-aminobutanedioic acid);phosphane
SMILESN[C@@H](CC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.P.P
InChIInChI=1S/3C4H7NO4.2H3P/c3*5-2(4(8)9)1-3(6)7;;/h3*2H,1,5H2,(H,6,7)(H,8,9);2*1H3/t3*2-;;/m000../s1
InChIKeyJEZZJXXXTFHHKQ-IMQYDAPUSA-N
MW467.31 g/mol
LogP-3.26
Rot. Bonds9

About tris((2S)-2-aminobutanedioic acid);phosphane

tris((2S)-2-aminobutanedioic acid);phosphane (PubChem CID 172741864) has the molecular formula C12H27N3O12P2 and a molecular weight of 467.31 g/mol. Its IUPAC name is tris((2S)-2-aminobutanedioic acid);phosphane.

Molecular Properties

Compound Nametris((2S)-2-aminobutanedioic acid);phosphane
PubChem CID172741864
Molecular FormulaC12H27N3O12P2
Molecular Weight467.31 g/mol
Exact Mass467.11
IUPAC Nametris((2S)-2-aminobutanedioic acid);phosphane
SMILESN[C@@H](CC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.P.P
InChIInChI=1S/3C4H7NO4.2H3P/c3*5-2(4(8)9)1-3(6)7;;/h3*2H,1,5H2,(H,6,7)(H,8,9);2*1H3/t3*2-;;/m000../s1
InChIKeyJEZZJXXXTFHHKQ-IMQYDAPUSA-N
XLogP-3.26
TPSA301.86 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.31
LogP ≤ 5-3.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
azanium (2S)-2-aminobutanedioic acid
CID 10130050
CID 131864134
CID 131864134
(2R)-2-aminobutanedioic acid;zinc;hydrate
CID 156758175
2-aminobutanedioic acid;carbamic acid
CID 87364941
calcium;2-aminobutanedioic acid;hydron
CID 173271568
CID 173060561
CID 173060561
CID 172728144
CID 172728144

Frequently Asked Questions

What is the IUPAC name of tris((2S)-2-aminobutanedioic acid);phosphane?
The IUPAC name of tris((2S)-2-aminobutanedioic acid);phosphane (CID 172741864) is tris((2S)-2-aminobutanedioic acid);phosphane.
What is the SMILES notation for tris((2S)-2-aminobutanedioic acid);phosphane?
The canonical SMILES for tris((2S)-2-aminobutanedioic acid);phosphane is N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.P.P.
What is the InChIKey of tris((2S)-2-aminobutanedioic acid);phosphane?
The InChIKey is JEZZJXXXTFHHKQ-IMQYDAPUSA-N. The full InChI is InChI=1S/3C4H7NO4.2H3P/c3*5-2(4(8)9)1-3(6)7;;/h3*2H,1,5H2,(H,6,7)(H,8,9);2*1H3/t3*2-;;/m000../s1.
What are the key properties of tris((2S)-2-aminobutanedioic acid);phosphane?
tris((2S)-2-aminobutanedioic acid);phosphane has a molecular weight of 467.31 g/mol, XLogP of -3.26, 9 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris((2S)-2-aminobutanedioic acid);phosphane is sourced from PubChem (CID 172741864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).