(2S)-2-aminobutanedioic acid;tris((2S)-2-amino-3-hydroxypropanoic acid);(2S)-2-aminopropanoic acid

C16H35N5O15 — CID 173370164

IUPAC(2S)-2-aminobutanedioic acid;tris((2S)-2-amino-3-hydroxypropanoic acid);(2S)-2-aminopropanoic acid
SMILESC[C@H](N)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](CO)C(=O)O
InChIInChI=1S/C4H7NO4.3C3H7NO3.C3H7NO2/c5-2(4(8)9)1-3(6)7;3*4-2(1-5)3(6)7;1-2(4)3(5)6/h2H,1,5H2,(H,6,7)(H,8,9);3*2,5H,1,4H2,(H,6,7);2H,4H2,1H3,(H,5,6)/t5*2-/m00000/s1
InChIKeyHUIDSTDYBVSKDI-GJFJXLMKSA-N
MW537.48 g/mol
LogP-6.54
Rot. Bonds10

About (2S)-2-aminobutanedioic acid;tris((2S)-2-amino-3-hydroxypropanoic acid);(2S)-2-aminopropanoic acid

(2S)-2-aminobutanedioic acid;tris((2S)-2-amino-3-hydroxypropanoic acid);(2S)-2-aminopropanoic acid (PubChem CID 173370164) has the molecular formula C16H35N5O15 and a molecular weight of 537.48 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;tris((2S)-2-amino-3-hydroxypropanoic acid);(2S)-2-aminopropanoic acid.

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid;tris((2S)-2-amino-3-hydroxypropanoic acid);(2S)-2-aminopropanoic acid
PubChem CID173370164
Molecular FormulaC16H35N5O15
Molecular Weight537.48 g/mol
Exact Mass537.21
IUPAC Name(2S)-2-aminobutanedioic acid;tris((2S)-2-amino-3-hydroxypropanoic acid);(2S)-2-aminopropanoic acid
SMILESC[C@H](N)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](CO)C(=O)O
InChIInChI=1S/C4H7NO4.3C3H7NO3.C3H7NO2/c5-2(4(8)9)1-3(6)7;3*4-2(1-5)3(6)7;1-2(4)3(5)6/h2H,1,5H2,(H,6,7)(H,8,9);3*2,5H,1,4H2,(H,6,7);2H,4H2,1H3,(H,5,6)/t5*2-/m00000/s1
InChIKeyHUIDSTDYBVSKDI-GJFJXLMKSA-N
XLogP-6.54
TPSA414.59 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500537.48
LogP ≤ 5-6.54
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

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Related Compounds

(2S)-2-aminobutanedioic acid;bis((2S)-2-amino-3-hydroxypropanoic acid)
CID 162130490
2-aminobutanedioic acid;bis(2-aminopropanoic acid)
CID 154929079
2-aminobutanedioic acid;2-aminopentanedioic acid;2-aminopropanoic acid
CID 175609716
2-aminobutanedioic acid;selane
CID 174828111
(2S)-2-aminobutanedioic acid;molybdenum
CID 174753178
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
tris((2S)-2-aminobutanedioic acid);phosphane
CID 172741864
azanium (2S)-2-aminobutanedioic acid
CID 10130050
tris(2-aminobutanedioic acid);iron(3+)
CID 10456673
2-aminobutanedioic acid;molybdenum
CID 76550864
CID 131864134
CID 131864134
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-aminopropanoic acid
CID 87194816

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;tris((2S)-2-amino-3-hydroxypropanoic acid);(2S)-2-aminopropanoic acid?
The IUPAC name of (2S)-2-aminobutanedioic acid;tris((2S)-2-amino-3-hydroxypropanoic acid);(2S)-2-aminopropanoic acid (CID 173370164) is (2S)-2-aminobutanedioic acid;tris((2S)-2-amino-3-hydroxypropanoic acid);(2S)-2-aminopropanoic acid.
What is the SMILES notation for (2S)-2-aminobutanedioic acid;tris((2S)-2-amino-3-hydroxypropanoic acid);(2S)-2-aminopropanoic acid?
The canonical SMILES for (2S)-2-aminobutanedioic acid;tris((2S)-2-amino-3-hydroxypropanoic acid);(2S)-2-aminopropanoic acid is C[C@H](N)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-aminobutanedioic acid;tris((2S)-2-amino-3-hydroxypropanoic acid);(2S)-2-aminopropanoic acid?
The InChIKey is HUIDSTDYBVSKDI-GJFJXLMKSA-N. The full InChI is InChI=1S/C4H7NO4.3C3H7NO3.C3H7NO2/c5-2(4(8)9)1-3(6)7;3*4-2(1-5)3(6)7;1-2(4)3(5)6/h2H,1,5H2,(H,6,7)(H,8,9);3*2,5H,1,4H2,(H,6,7);2H,4H2,1H3,(H,5,6)/t5*2-/m00000/s1.
What are the key properties of (2S)-2-aminobutanedioic acid;tris((2S)-2-amino-3-hydroxypropanoic acid);(2S)-2-aminopropanoic acid?
(2S)-2-aminobutanedioic acid;tris((2S)-2-amino-3-hydroxypropanoic acid);(2S)-2-aminopropanoic acid has a molecular weight of 537.48 g/mol, XLogP of -6.54, 10 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioic acid;tris((2S)-2-amino-3-hydroxypropanoic acid);(2S)-2-aminopropanoic acid is sourced from PubChem (CID 173370164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).