[2-[[(1S)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-(hydroxymethyl)-oxophosphanium

C7H11NO7P+ — CID 46225823

IUPAC[2-[[(1S)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-(hydroxymethyl)-oxophosphanium
SMILESO=C(O)C[C@H](NC(=O)C[P+](=O)CO)C(=O)O
InChIInChI=1S/C7H10NO7P/c9-3-16(15)2-5(10)8-4(7(13)14)1-6(11)12/h4,9H,1-3H2,(H2-,8,10,11,12,13,14)/p+1/t4-/m0/s1
InChIKeyAITBFVUTOVSEKK-BYPYZUCNSA-O
MW252.14 g/mol
LogP-1.19
Rot. Bonds7

About [2-[[(1S)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-(hydroxymethyl)-oxophosphanium

[2-[[(1S)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-(hydroxymethyl)-oxophosphanium (PubChem CID 46225823) has the molecular formula C7H11NO7P+ and a molecular weight of 252.14 g/mol. Its IUPAC name is [2-[[(1S)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-(hydroxymethyl)-oxophosphanium.

Molecular Properties

Compound Name[2-[[(1S)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-(hydroxymethyl)-oxophosphanium
PubChem CID46225823
Molecular FormulaC7H11NO7P+
Molecular Weight252.14 g/mol
Exact Mass252.03
IUPAC Name[2-[[(1S)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-(hydroxymethyl)-oxophosphanium
SMILESO=C(O)C[C@H](NC(=O)C[P+](=O)CO)C(=O)O
InChIInChI=1S/C7H10NO7P/c9-3-16(15)2-5(10)8-4(7(13)14)1-6(11)12/h4,9H,1-3H2,(H2-,8,10,11,12,13,14)/p+1/t4-/m0/s1
InChIKeyAITBFVUTOVSEKK-BYPYZUCNSA-O
XLogP-1.19
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-acetyl-DL-aspartic acid
CID 97508
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
Acetyl aspartic acid, D-
CID 774916
N-(phosphonacetyl)-L-aspartate
CID 46926274
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
(2S)-2-[[2-[carboxymethyl(hydroxy)phosphoryl]acetyl]amino]butanedioic acid
CID 46225855

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-(hydroxymethyl)-oxophosphanium?
The IUPAC name of [2-[[(1S)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-(hydroxymethyl)-oxophosphanium (CID 46225823) is [2-[[(1S)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-(hydroxymethyl)-oxophosphanium.
What is the SMILES notation for [2-[[(1S)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-(hydroxymethyl)-oxophosphanium?
The canonical SMILES for [2-[[(1S)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-(hydroxymethyl)-oxophosphanium is O=C(O)C[C@H](NC(=O)C[P+](=O)CO)C(=O)O.
What is the InChIKey of [2-[[(1S)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-(hydroxymethyl)-oxophosphanium?
The InChIKey is AITBFVUTOVSEKK-BYPYZUCNSA-O. The full InChI is InChI=1S/C7H10NO7P/c9-3-16(15)2-5(10)8-4(7(13)14)1-6(11)12/h4,9H,1-3H2,(H2-,8,10,11,12,13,14)/p+1/t4-/m0/s1.
What are the key properties of [2-[[(1S)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-(hydroxymethyl)-oxophosphanium?
[2-[[(1S)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-(hydroxymethyl)-oxophosphanium has a molecular weight of 252.14 g/mol, XLogP of -1.19, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-(hydroxymethyl)-oxophosphanium is sourced from PubChem (CID 46225823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).