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

C6H10NO8P — CID 4312

IUPAC2-[(2-phosphonoacetyl)amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)CP(=O)(O)O)C(=O)O
InChIInChI=1S/C6H10NO8P/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)
InChIKeyZZKNRXZVGOYGJT-UHFFFAOYSA-N
MW255.12 g/mol
LogP-1.79
Rot. Bonds6

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

2-[(2-phosphonoacetyl)amino]butanedioic acid (PubChem CID 4312) has the molecular formula C6H10NO8P and a molecular weight of 255.12 g/mol. Its IUPAC name is 2-[(2-phosphonoacetyl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[(2-phosphonoacetyl)amino]butanedioic acid
PubChem CID4312
Molecular FormulaC6H10NO8P
Molecular Weight255.12 g/mol
Exact Mass255.01
IUPAC Name2-[(2-phosphonoacetyl)amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)CP(=O)(O)O)C(=O)O
InChIInChI=1S/C6H10NO8P/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)
InChIKeyZZKNRXZVGOYGJT-UHFFFAOYSA-N
XLogP-1.79
TPSA161.23 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.12
LogP ≤ 5-1.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Acetyl-L-Aspartic Acid
CID 65065
N-phosphonacetyl-L-aspartic acid
CID 39981
N-Acetylphosphinothricin
CID 9815914
N-acetyl-DL-aspartic acid
CID 97508
Tetrasodium sparfosate
CID 43252
4-Amino-4-oxo-3-[(2-phosphonoacetyl)amino]butanoic acid
CID 16725560
4-Amino-4-oxo-2-[(2-phosphonoacetyl)amino]butanoic acid
CID 19741689
N-[2-(Hydroxyphosphinyl)acetyl]-L-aspartic acid
CID 25195299
(2S)-2-[[2-[hydroxy(hydroxymethyl)phosphoryl]acetyl]amino]butanedioic acid
CID 25195320
(2S)-2-[(2-phosphonooxyacetyl)amino]butanedioic acid
CID 46224406
[2-[[(1S)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-(hydroxymethyl)-oxophosphanium
CID 46225823
Acetyl aspartic acid, D-
CID 774916

Frequently Asked Questions

What is the IUPAC name of 2-[(2-phosphonoacetyl)amino]butanedioic acid?
The IUPAC name of 2-[(2-phosphonoacetyl)amino]butanedioic acid (CID 4312) is 2-[(2-phosphonoacetyl)amino]butanedioic acid.
What is the SMILES notation for 2-[(2-phosphonoacetyl)amino]butanedioic acid?
The canonical SMILES for 2-[(2-phosphonoacetyl)amino]butanedioic acid is O=C(O)CC(NC(=O)CP(=O)(O)O)C(=O)O.
What is the InChIKey of 2-[(2-phosphonoacetyl)amino]butanedioic acid?
The InChIKey is ZZKNRXZVGOYGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10NO8P/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).
What are the key properties of 2-[(2-phosphonoacetyl)amino]butanedioic acid?
2-[(2-phosphonoacetyl)amino]butanedioic acid has a molecular weight of 255.12 g/mol, XLogP of -1.79, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phosphonoacetyl)amino]butanedioic acid is sourced from PubChem (CID 4312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).