disodium;(2S)-2-[(2-phosphonoacetyl)amino]butanedioate

C6H8NNa2O8P — CID 14083904

IUPACdisodium;(2S)-2-[(2-phosphonoacetyl)amino]butanedioate
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-10.45
Rot. Bonds6

About disodium;(2S)-2-[(2-phosphonoacetyl)amino]butanedioate

disodium;(2S)-2-[(2-phosphonoacetyl)amino]butanedioate (PubChem CID 14083904) has the molecular formula C6H8NNa2O8P and a molecular weight of 299.08 g/mol. Its IUPAC name is disodium;(2S)-2-[(2-phosphonoacetyl)amino]butanedioate.

Molecular Properties

Compound Namedisodium;(2S)-2-[(2-phosphonoacetyl)amino]butanedioate
PubChem CID14083904
Molecular FormulaC6H8NNa2O8P
Molecular Weight299.08 g/mol
Exact Mass298.98
IUPAC Namedisodium;(2S)-2-[(2-phosphonoacetyl)amino]butanedioate
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-10.45
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 ≤ 5-10.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze disodium;(2S)-2-[(2-phosphonoacetyl)amino]butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-aminoacetyl)amino]butanedioate
CID 22257641
octasodium;2-[[2-[2-[bis[2-(1,2-dicarboxylatoethylamino)-2-oxoethyl]amino]ethyl-[2-(1,2-dicarboxylatoethylamino)-2-oxoethyl]amino]acetyl]amino]butanedioate
CID 169006510
(2S)-2-(carbamoylamino)butanedioate
CID 5460257
calcium 2-(carbamoylamino)butanedioate
CID 156759447
sodium 2-phosphonoacetate
CID 70692044
calcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate
CID 175697415
bis(cobalt(2+));2-(1,2-dicarboxylatoethylamino)butanedioate
CID 175697407
2-(1,2-dicarboxylatoethylamino)butanedioate;bis(manganese(2+))
CID 87472232
dicalcium;2-(1,2-dicarboxylatoethylamino)butanedioate
CID 176895513
dipotassium;(2S)-2-(dodecanoylamino)butanedioate
CID 87121612
disodium;(2S)-2-[[(E)-4-oxopent-2-en-2-yl]amino]butanedioate
CID 88658660
zinc 2-phosphonobutanedioate
CID 161140097

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-[(2-phosphonoacetyl)amino]butanedioate?
The IUPAC name of disodium;(2S)-2-[(2-phosphonoacetyl)amino]butanedioate (CID 14083904) is disodium;(2S)-2-[(2-phosphonoacetyl)amino]butanedioate.
What is the SMILES notation for disodium;(2S)-2-[(2-phosphonoacetyl)amino]butanedioate?
The canonical SMILES for disodium;(2S)-2-[(2-phosphonoacetyl)amino]butanedioate 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-phosphonoacetyl)amino]butanedioate?
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-phosphonoacetyl)amino]butanedioate?
disodium;(2S)-2-[(2-phosphonoacetyl)amino]butanedioate has a molecular weight of 299.08 g/mol, XLogP of -10.45, 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-phosphonoacetyl)amino]butanedioate is sourced from PubChem (CID 14083904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).