disodium;(2S)-2-[(2-phosphonatoacetyl)amino]butanedioic acid

C6H8NNa2O8P — CID 12908924

IUPACdisodium;(2S)-2-[(2-phosphonatoacetyl)amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)CP(=O)([O-])[O-])C(=O)O.[Na+].[Na+]
InChIInChI=1S/C6H10NO8P.2Na/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10;;/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15);;/q;2*+1/p-2/t3-;;/m0../s1
InChIKeyCZLKTMHQYXYHOO-QTNFYWBSSA-L
MW299.08 g/mol
LogP-9.05
Rot. Bonds6

About disodium;(2S)-2-[(2-phosphonatoacetyl)amino]butanedioic acid

disodium;(2S)-2-[(2-phosphonatoacetyl)amino]butanedioic acid (PubChem CID 12908924) has the molecular formula C6H8NNa2O8P and a molecular weight of 299.08 g/mol. Its IUPAC name is disodium;(2S)-2-[(2-phosphonatoacetyl)amino]butanedioic acid.

Molecular Properties

Compound Namedisodium;(2S)-2-[(2-phosphonatoacetyl)amino]butanedioic acid
PubChem CID12908924
Molecular FormulaC6H8NNa2O8P
Molecular Weight299.08 g/mol
Exact Mass298.98
IUPAC Namedisodium;(2S)-2-[(2-phosphonatoacetyl)amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)CP(=O)([O-])[O-])C(=O)O.[Na+].[Na+]
InChIInChI=1S/C6H10NO8P.2Na/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10;;/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15);;/q;2*+1/p-2/t3-;;/m0../s1
InChIKeyCZLKTMHQYXYHOO-QTNFYWBSSA-L
XLogP-9.05
TPSA166.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.08
LogP ≤ 5-9.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-[(2-phosphonatoacetyl)amino]butanedioic acid?
The IUPAC name of disodium;(2S)-2-[(2-phosphonatoacetyl)amino]butanedioic acid (CID 12908924) is disodium;(2S)-2-[(2-phosphonatoacetyl)amino]butanedioic acid.
What is the SMILES notation for disodium;(2S)-2-[(2-phosphonatoacetyl)amino]butanedioic acid?
The canonical SMILES for disodium;(2S)-2-[(2-phosphonatoacetyl)amino]butanedioic acid is O=C(O)C[C@H](NC(=O)CP(=O)([O-])[O-])C(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-[(2-phosphonatoacetyl)amino]butanedioic acid?
The InChIKey is CZLKTMHQYXYHOO-QTNFYWBSSA-L. The full InChI is InChI=1S/C6H10NO8P.2Na/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10;;/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15);;/q;2*+1/p-2/t3-;;/m0../s1.
What are the key properties of disodium;(2S)-2-[(2-phosphonatoacetyl)amino]butanedioic acid?
disodium;(2S)-2-[(2-phosphonatoacetyl)amino]butanedioic acid has a molecular weight of 299.08 g/mol, XLogP of -9.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-[(2-phosphonatoacetyl)amino]butanedioic acid is sourced from PubChem (CID 12908924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).