tetrasodium;4-[(3-carboxylato-1-oxidopropyl)amino]-4-oxidobutanoate

C8H11NNa4O6 — CID 14009399

IUPACtetrasodium;4-[(3-carboxylato-1-oxidopropyl)amino]-4-oxidobutanoate
SMILESO=C([O-])CCC([O-])NC([O-])CCC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C8H13NO6.4Na/c10-5(1-3-7(12)13)9-6(11)2-4-8(14)15;;;;/h5-6,9H,1-4H2,(H,12,13)(H,14,15);;;;/q-2;4*+1/p-2
InChIKeyBVXNHBNHAMEMCH-UHFFFAOYSA-L
MW309.14 g/mol
LogP-16.98
Rot. Bonds8

About tetrasodium;4-[(3-carboxylato-1-oxidopropyl)amino]-4-oxidobutanoate

tetrasodium;4-[(3-carboxylato-1-oxidopropyl)amino]-4-oxidobutanoate (PubChem CID 14009399) has the molecular formula C8H11NNa4O6 and a molecular weight of 309.14 g/mol. Its IUPAC name is tetrasodium;4-[(3-carboxylato-1-oxidopropyl)amino]-4-oxidobutanoate.

Molecular Properties

Compound Nametetrasodium;4-[(3-carboxylato-1-oxidopropyl)amino]-4-oxidobutanoate
PubChem CID14009399
Molecular FormulaC8H11NNa4O6
Molecular Weight309.14 g/mol
Exact Mass309.02
IUPAC Nametetrasodium;4-[(3-carboxylato-1-oxidopropyl)amino]-4-oxidobutanoate
SMILESO=C([O-])CCC([O-])NC([O-])CCC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C8H13NO6.4Na/c10-5(1-3-7(12)13)9-6(11)2-4-8(14)15;;;;/h5-6,9H,1-4H2,(H,12,13)(H,14,15);;;;/q-2;4*+1/p-2
InChIKeyBVXNHBNHAMEMCH-UHFFFAOYSA-L
XLogP-16.98
TPSA138.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.14
LogP ≤ 5-16.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

disodium;(2S)-2-hydroxypentanedioate
CID 56845267
disodium;(2S)-2-(hydroxyamino)pentanedioate
CID 87933106
(2R)-2-hydroxypentanedioate
CID 5460200
disodium;2-acetamidopentanedioate
CID 18539436
tetrasodium;2-aminopentanedioate;diacetate
CID 18668480
tetrasodium;2-aminopentanedioate;oxalate
CID 175012253
2-bromopentanedioate
CID 18539512
(3S)-3-hydroxyhexanedioate
CID 20848934
diazanium;(2S)-2-(dicarboxymethylamino)pentanedioate
CID 87560114
disodium;2-aminopentanedioate;ethane-1,2-diol
CID 174730127
tetralithium;(2S)-2-[[2-[[(1S)-1,3-dicarboxylatopropyl]amino]-2-oxoacetyl]amino]pentanedioate
CID 162517555
(2S)-butane-1,2,4-tricarboxylate
CID 7000096

Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-[(3-carboxylato-1-oxidopropyl)amino]-4-oxidobutanoate?
The IUPAC name of tetrasodium;4-[(3-carboxylato-1-oxidopropyl)amino]-4-oxidobutanoate (CID 14009399) is tetrasodium;4-[(3-carboxylato-1-oxidopropyl)amino]-4-oxidobutanoate.
What is the SMILES notation for tetrasodium;4-[(3-carboxylato-1-oxidopropyl)amino]-4-oxidobutanoate?
The canonical SMILES for tetrasodium;4-[(3-carboxylato-1-oxidopropyl)amino]-4-oxidobutanoate is O=C([O-])CCC([O-])NC([O-])CCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;4-[(3-carboxylato-1-oxidopropyl)amino]-4-oxidobutanoate?
The InChIKey is BVXNHBNHAMEMCH-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H13NO6.4Na/c10-5(1-3-7(12)13)9-6(11)2-4-8(14)15;;;;/h5-6,9H,1-4H2,(H,12,13)(H,14,15);;;;/q-2;4*+1/p-2.
What are the key properties of tetrasodium;4-[(3-carboxylato-1-oxidopropyl)amino]-4-oxidobutanoate?
tetrasodium;4-[(3-carboxylato-1-oxidopropyl)amino]-4-oxidobutanoate has a molecular weight of 309.14 g/mol, XLogP of -16.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;4-[(3-carboxylato-1-oxidopropyl)amino]-4-oxidobutanoate is sourced from PubChem (CID 14009399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).