tetrasodium;tetrakis(2-[(4S)-4-amino-4-carboxybutanoyl]oxypropanedioic acid);hydride

C32H48N4Na4O32 — CID 172999198

IUPACtetrasodium;tetrakis(2-[(4S)-4-amino-4-carboxybutanoyl]oxypropanedioic acid);hydride
SMILESN[C@@H](CCC(=O)OC(C(=O)O)C(=O)O)C(=O)O.N[C@@H](CCC(=O)OC(C(=O)O)C(=O)O)C(=O)O.N[C@@H](CCC(=O)OC(C(=O)O)C(=O)O)C(=O)O.N[C@@H](CCC(=O)OC(C(=O)O)C(=O)O)C(=O)O.[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/4C8H11NO8.4Na.4H/c4*9-3(6(11)12)1-2-4(10)17-5(7(13)14)8(15)16;;;;;;;;/h4*3,5H,1-2,9H2,(H,11,12)(H,13,14)(H,15,16);;;;;;;;/q;;;;4*+1;4*-1/t4*3-;;;;;;;;/m0000......../s1
InChIKeyAZKGKBJTOSWPKY-MHEOTJJGSA-N
MW1092.69 g/mol
LogP-18.50
Rot. Bonds28

About tetrasodium;tetrakis(2-[(4S)-4-amino-4-carboxybutanoyl]oxypropanedioic acid);hydride

tetrasodium;tetrakis(2-[(4S)-4-amino-4-carboxybutanoyl]oxypropanedioic acid);hydride (PubChem CID 172999198) has the molecular formula C32H48N4Na4O32 and a molecular weight of 1092.69 g/mol. Its IUPAC name is tetrasodium;tetrakis(2-[(4S)-4-amino-4-carboxybutanoyl]oxypropanedioic acid);hydride.

Molecular Properties

Compound Nametetrasodium;tetrakis(2-[(4S)-4-amino-4-carboxybutanoyl]oxypropanedioic acid);hydride
PubChem CID172999198
Molecular FormulaC32H48N4Na4O32
Molecular Weight1092.69 g/mol
Exact Mass1092.18
IUPAC Nametetrasodium;tetrakis(2-[(4S)-4-amino-4-carboxybutanoyl]oxypropanedioic acid);hydride
SMILESN[C@@H](CCC(=O)OC(C(=O)O)C(=O)O)C(=O)O.N[C@@H](CCC(=O)OC(C(=O)O)C(=O)O)C(=O)O.N[C@@H](CCC(=O)OC(C(=O)O)C(=O)O)C(=O)O.N[C@@H](CCC(=O)OC(C(=O)O)C(=O)O)C(=O)O.[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/4C8H11NO8.4Na.4H/c4*9-3(6(11)12)1-2-4(10)17-5(7(13)14)8(15)16;;;;;;;;/h4*3,5H,1-2,9H2,(H,11,12)(H,13,14)(H,15,16);;;;;;;;/q;;;;4*+1;4*-1/t4*3-;;;;;;;;/m0000......../s1
InChIKeyAZKGKBJTOSWPKY-MHEOTJJGSA-N
XLogP-18.50
TPSA656.88 Ų
H-Bond Donors16
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.69
LogP ≤ 5-18.50
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

disodium;(2S)-2-amino-5-[(4S)-4-amino-5-[(4S)-4-amino-4-carboxybutanoyl]oxy-5-oxopentanoyl]oxy-5-oxopentanoic acid;hydride
CID 173377229
(2S)-2-amino-5-(1-carboxyethoxy)-5-oxopentanoic acid
CID 54458839
sodium;(2R)-2-aminopentanedioic acid;hydride
CID 172998244
sodium;(2R)-2-aminopentanedioic acid;hydride;hydrate
CID 173032516
potassium;sodium;2,5-diamino-5-oxopentanoic acid;hydride
CID 175449212
(2S)-2-amino-5-dihydroxysilyloxy-5-oxopentanoic acid
CID 175519244
strontium;(2R)-2-aminopentanedioic acid;hydride
CID 173074924
potassium;2-aminopentanedioic acid;hydride
CID 173070457
sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride
CID 175297961
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383

Frequently Asked Questions

What is the IUPAC name of tetrasodium;tetrakis(2-[(4S)-4-amino-4-carboxybutanoyl]oxypropanedioic acid);hydride?
The IUPAC name of tetrasodium;tetrakis(2-[(4S)-4-amino-4-carboxybutanoyl]oxypropanedioic acid);hydride (CID 172999198) is tetrasodium;tetrakis(2-[(4S)-4-amino-4-carboxybutanoyl]oxypropanedioic acid);hydride.
What is the SMILES notation for tetrasodium;tetrakis(2-[(4S)-4-amino-4-carboxybutanoyl]oxypropanedioic acid);hydride?
The canonical SMILES for tetrasodium;tetrakis(2-[(4S)-4-amino-4-carboxybutanoyl]oxypropanedioic acid);hydride is N[C@@H](CCC(=O)OC(C(=O)O)C(=O)O)C(=O)O.N[C@@H](CCC(=O)OC(C(=O)O)C(=O)O)C(=O)O.N[C@@H](CCC(=O)OC(C(=O)O)C(=O)O)C(=O)O.N[C@@H](CCC(=O)OC(C(=O)O)C(=O)O)C(=O)O.[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;tetrakis(2-[(4S)-4-amino-4-carboxybutanoyl]oxypropanedioic acid);hydride?
The InChIKey is AZKGKBJTOSWPKY-MHEOTJJGSA-N. The full InChI is InChI=1S/4C8H11NO8.4Na.4H/c4*9-3(6(11)12)1-2-4(10)17-5(7(13)14)8(15)16;;;;;;;;/h4*3,5H,1-2,9H2,(H,11,12)(H,13,14)(H,15,16);;;;;;;;/q;;;;4*+1;4*-1/t4*3-;;;;;;;;/m0000......../s1.
What are the key properties of tetrasodium;tetrakis(2-[(4S)-4-amino-4-carboxybutanoyl]oxypropanedioic acid);hydride?
tetrasodium;tetrakis(2-[(4S)-4-amino-4-carboxybutanoyl]oxypropanedioic acid);hydride has a molecular weight of 1092.69 g/mol, XLogP of -18.50, 28 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;tetrakis(2-[(4S)-4-amino-4-carboxybutanoyl]oxypropanedioic acid);hydride is sourced from PubChem (CID 172999198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).