sodium 2-[(2-phosphonoacetyl)amino]butanedioic acid

C6H10NNaO8P+ — CID 54607056

IUPACsodium 2-[(2-phosphonoacetyl)amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)CP(=O)(O)O)C(=O)O.[Na+]
InChIInChI=1S/C6H10NO8P.Na/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;+1
InChIKeyNTPHVSVNFQQSAL-UHFFFAOYSA-N
MW278.11 g/mol
LogP-4.79
Rot. Bonds6

About sodium 2-[(2-phosphonoacetyl)amino]butanedioic acid

sodium 2-[(2-phosphonoacetyl)amino]butanedioic acid (PubChem CID 54607056) has the molecular formula C6H10NNaO8P+ and a molecular weight of 278.11 g/mol. Its IUPAC name is sodium 2-[(2-phosphonoacetyl)amino]butanedioic acid.

Molecular Properties

Compound Namesodium 2-[(2-phosphonoacetyl)amino]butanedioic acid
PubChem CID54607056
Molecular FormulaC6H10NNaO8P+
Molecular Weight278.11 g/mol
Exact Mass278.00
IUPAC Namesodium 2-[(2-phosphonoacetyl)amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)CP(=O)(O)O)C(=O)O.[Na+]
InChIInChI=1S/C6H10NO8P.Na/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;+1
InChIKeyNTPHVSVNFQQSAL-UHFFFAOYSA-N
XLogP-4.79
TPSA161.23 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 5-4.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(2-phosphonoacetyl)amino]butanedioic acid?
The IUPAC name of sodium 2-[(2-phosphonoacetyl)amino]butanedioic acid (CID 54607056) is sodium 2-[(2-phosphonoacetyl)amino]butanedioic acid.
What is the SMILES notation for sodium 2-[(2-phosphonoacetyl)amino]butanedioic acid?
The canonical SMILES for sodium 2-[(2-phosphonoacetyl)amino]butanedioic acid is O=C(O)CC(NC(=O)CP(=O)(O)O)C(=O)O.[Na+].
What is the InChIKey of sodium 2-[(2-phosphonoacetyl)amino]butanedioic acid?
The InChIKey is NTPHVSVNFQQSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10NO8P.Na/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;+1.
What are the key properties of sodium 2-[(2-phosphonoacetyl)amino]butanedioic acid?
sodium 2-[(2-phosphonoacetyl)amino]butanedioic acid has a molecular weight of 278.11 g/mol, XLogP of -4.79, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(2-phosphonoacetyl)amino]butanedioic acid is sourced from PubChem (CID 54607056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).