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

C7H12NO8P — CID 25195320

IUPAC(2S)-2-[[2-[hydroxy(hydroxymethyl)phosphoryl]acetyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)CP(=O)(O)CO)C(=O)O
InChIInChI=1S/C7H12NO8P/c9-3-17(15,16)2-5(10)8-4(7(13)14)1-6(11)12/h4,9H,1-3H2,(H,8,10)(H,11,12)(H,13,14)(H,15,16)/t4-/m0/s1
InChIKeyVSFUXLDRLFITHB-BYPYZUCNSA-N
MW269.15 g/mol
LogP-1.75
Rot. Bonds7

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

(2S)-2-[[2-[hydroxy(hydroxymethyl)phosphoryl]acetyl]amino]butanedioic acid (PubChem CID 25195320) has the molecular formula C7H12NO8P and a molecular weight of 269.15 g/mol. Its IUPAC name is (2S)-2-[[2-[hydroxy(hydroxymethyl)phosphoryl]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[hydroxy(hydroxymethyl)phosphoryl]acetyl]amino]butanedioic acid
PubChem CID25195320
Molecular FormulaC7H12NO8P
Molecular Weight269.15 g/mol
Exact Mass269.03
IUPAC Name(2S)-2-[[2-[hydroxy(hydroxymethyl)phosphoryl]acetyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)CP(=O)(O)CO)C(=O)O
InChIInChI=1S/C7H12NO8P/c9-3-17(15,16)2-5(10)8-4(7(13)14)1-6(11)12/h4,9H,1-3H2,(H,8,10)(H,11,12)(H,13,14)(H,15,16)/t4-/m0/s1
InChIKeyVSFUXLDRLFITHB-BYPYZUCNSA-N
XLogP-1.75
TPSA161.23 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.15
LogP ≤ 5-1.75
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-Acetylphosphinothricin
CID 9815914
N-(Phosphonoacetyl)aspartic acid
CID 4312
Tetrasodium sparfosate
CID 43252
N-[2-(Hydroxyphosphinyl)acetyl]-L-aspartic acid
CID 25195299
(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
N-Acetyl-L-phosphinothricin
CID 14647097
Sparfosate sodium
CID 12908924
4-Hydroxy-2-[(2-phosphonoacetyl)amino]butanoic acid
CID 44440510
(2S)-2-[[2-[hydroxy(2-hydroxyethyl)phosphoryl]acetyl]amino]butanedioic acid
CID 46225837

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[hydroxy(hydroxymethyl)phosphoryl]acetyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[2-[hydroxy(hydroxymethyl)phosphoryl]acetyl]amino]butanedioic acid (CID 25195320) is (2S)-2-[[2-[hydroxy(hydroxymethyl)phosphoryl]acetyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[hydroxy(hydroxymethyl)phosphoryl]acetyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[2-[hydroxy(hydroxymethyl)phosphoryl]acetyl]amino]butanedioic acid is O=C(O)C[C@H](NC(=O)CP(=O)(O)CO)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[hydroxy(hydroxymethyl)phosphoryl]acetyl]amino]butanedioic acid?
The InChIKey is VSFUXLDRLFITHB-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H12NO8P/c9-3-17(15,16)2-5(10)8-4(7(13)14)1-6(11)12/h4,9H,1-3H2,(H,8,10)(H,11,12)(H,13,14)(H,15,16)/t4-/m0/s1.
What are the key properties of (2S)-2-[[2-[hydroxy(hydroxymethyl)phosphoryl]acetyl]amino]butanedioic acid?
(2S)-2-[[2-[hydroxy(hydroxymethyl)phosphoryl]acetyl]amino]butanedioic acid has a molecular weight of 269.15 g/mol, XLogP of -1.75, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[hydroxy(hydroxymethyl)phosphoryl]acetyl]amino]butanedioic acid is sourced from PubChem (CID 25195320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).