tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid

C21H37N5O20 — CID 160730192

IUPACtetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid
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.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.4C4H7NO4/c6-3(5(9)10)1-2-4(7)8;4*5-2(4(8)9)1-3(6)7/h3H,1-2,6H2,(H,7,8)(H,9,10);4*2H,1,5H2,(H,6,7)(H,8,9)/t3-;4*2-/m00000/s1
InChIKeyRUFQXZCQYKGGRU-PHXUEVMYSA-N
MW679.54 g/mol
LogP-5.24
Rot. Bonds16

About tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid

tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid (PubChem CID 160730192) has the molecular formula C21H37N5O20 and a molecular weight of 679.54 g/mol. Its IUPAC name is tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid.

Molecular Properties

Compound Nametetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid
PubChem CID160730192
Molecular FormulaC21H37N5O20
Molecular Weight679.54 g/mol
Exact Mass679.20
IUPAC Nametetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid
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.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.4C4H7NO4/c6-3(5(9)10)1-2-4(7)8;4*5-2(4(8)9)1-3(6)7/h3H,1-2,6H2,(H,7,8)(H,9,10);4*2H,1,5H2,(H,6,7)(H,8,9)/t3-;4*2-/m00000/s1
InChIKeyRUFQXZCQYKGGRU-PHXUEVMYSA-N
XLogP-5.24
TPSA503.10 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.54
LogP ≤ 5-5.24
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

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Related Compounds

(2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid)
CID 87733347
2-aminoacetic acid;2-aminobutanedioic acid;2-aminopentanedioic acid
CID 88786935
2-aminobutanedioic acid;2-aminopentanedioic acid;2-aminopropanoic acid
CID 175609716
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
2-aminopentanedioic acid;hexahydrate
CID 173177476
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884

Frequently Asked Questions

What is the IUPAC name of tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid?
The IUPAC name of tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid (CID 160730192) is tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid.
What is the SMILES notation for tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid?
The canonical SMILES for tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid 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.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid?
The InChIKey is RUFQXZCQYKGGRU-PHXUEVMYSA-N. The full InChI is InChI=1S/C5H9NO4.4C4H7NO4/c6-3(5(9)10)1-2-4(7)8;4*5-2(4(8)9)1-3(6)7/h3H,1-2,6H2,(H,7,8)(H,9,10);4*2H,1,5H2,(H,6,7)(H,8,9)/t3-;4*2-/m00000/s1.
What are the key properties of tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid?
tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid has a molecular weight of 679.54 g/mol, XLogP of -5.24, 16 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid is sourced from PubChem (CID 160730192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).