(2S)-2-[[2-[hydroxy(2-hydroxyethyl)phosphoryl]acetyl]amino]butanedioic acid

C8H14NO8P — CID 46225837

IUPAC(2S)-2-[[2-[hydroxy(2-hydroxyethyl)phosphoryl]acetyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)CP(=O)(O)CCO)C(=O)O
InChIInChI=1S/C8H14NO8P/c10-1-2-18(16,17)4-6(11)9-5(8(14)15)3-7(12)13/h5,10H,1-4H2,(H,9,11)(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1
InChIKeyWGSOYNWHEMIIPU-YFKPBYRVSA-N
MW283.17 g/mol
LogP-1.71
Rot. Bonds8

About (2S)-2-[[2-[hydroxy(2-hydroxyethyl)phosphoryl]acetyl]amino]butanedioic acid

(2S)-2-[[2-[hydroxy(2-hydroxyethyl)phosphoryl]acetyl]amino]butanedioic acid (PubChem CID 46225837) has the molecular formula C8H14NO8P and a molecular weight of 283.17 g/mol. Its IUPAC name is (2S)-2-[[2-[hydroxy(2-hydroxyethyl)phosphoryl]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[hydroxy(2-hydroxyethyl)phosphoryl]acetyl]amino]butanedioic acid
PubChem CID46225837
Molecular FormulaC8H14NO8P
Molecular Weight283.17 g/mol
Exact Mass283.05
IUPAC Name(2S)-2-[[2-[hydroxy(2-hydroxyethyl)phosphoryl]acetyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)CP(=O)(O)CCO)C(=O)O
InChIInChI=1S/C8H14NO8P/c10-1-2-18(16,17)4-6(11)9-5(8(14)15)3-7(12)13/h5,10H,1-4H2,(H,9,11)(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1
InChIKeyWGSOYNWHEMIIPU-YFKPBYRVSA-N
XLogP-1.71
TPSA161.23 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 5-1.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-phosphonacetyl-L-aspartic acid
CID 39981
N-(Phosphonoacetyl)aspartic acid
CID 4312
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
N-(phosphonacetyl)-L-aspartate
CID 46926274
Sparfosate sodium
CID 12908924
4-Hydroxy-2-[(2-phosphonoacetyl)amino]butanoic acid
CID 44440510
(2S)-2-[[2-[carboxymethyl(hydroxy)phosphoryl]acetyl]amino]butanedioic acid
CID 46225855
N-(Phosphonoacetyl)-L-aspartic acid 1,4-disodium salt
CID 47958
(2S)-2-(phosphonomethoxycarbonylamino)butanedioic acid
CID 46225857

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[hydroxy(2-hydroxyethyl)phosphoryl]acetyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[2-[hydroxy(2-hydroxyethyl)phosphoryl]acetyl]amino]butanedioic acid (CID 46225837) is (2S)-2-[[2-[hydroxy(2-hydroxyethyl)phosphoryl]acetyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[hydroxy(2-hydroxyethyl)phosphoryl]acetyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[2-[hydroxy(2-hydroxyethyl)phosphoryl]acetyl]amino]butanedioic acid is O=C(O)C[C@H](NC(=O)CP(=O)(O)CCO)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[hydroxy(2-hydroxyethyl)phosphoryl]acetyl]amino]butanedioic acid?
The InChIKey is WGSOYNWHEMIIPU-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H14NO8P/c10-1-2-18(16,17)4-6(11)9-5(8(14)15)3-7(12)13/h5,10H,1-4H2,(H,9,11)(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1.
What are the key properties of (2S)-2-[[2-[hydroxy(2-hydroxyethyl)phosphoryl]acetyl]amino]butanedioic acid?
(2S)-2-[[2-[hydroxy(2-hydroxyethyl)phosphoryl]acetyl]amino]butanedioic acid has a molecular weight of 283.17 g/mol, XLogP of -1.71, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[hydroxy(2-hydroxyethyl)phosphoryl]acetyl]amino]butanedioic acid is sourced from PubChem (CID 46225837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).