(2S)-2-[[2-[hydroxy(oxido)phosphoryl]acetyl]amino]butanedioate

C6H7NO8P-3 — CID 46926274

IUPAC(2S)-2-[[2-[hydroxy(oxido)phosphoryl]acetyl]amino]butanedioate
SMILESO=C([O-])C[C@H](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)/p-3/t3-/m0/s1
InChIKeyZZKNRXZVGOYGJT-VKHMYHEASA-K
MW252.09 g/mol
LogP-5.09
Rot. Bonds6

About (2S)-2-[[2-[hydroxy(oxido)phosphoryl]acetyl]amino]butanedioate

(2S)-2-[[2-[hydroxy(oxido)phosphoryl]acetyl]amino]butanedioate (PubChem CID 46926274) has the molecular formula C6H7NO8P-3 and a molecular weight of 252.09 g/mol. Its IUPAC name is (2S)-2-[[2-[hydroxy(oxido)phosphoryl]acetyl]amino]butanedioate.

Molecular Properties

Compound Name(2S)-2-[[2-[hydroxy(oxido)phosphoryl]acetyl]amino]butanedioate
PubChem CID46926274
Molecular FormulaC6H7NO8P-3
Molecular Weight252.09 g/mol
Exact Mass251.99
IUPAC Name(2S)-2-[[2-[hydroxy(oxido)phosphoryl]acetyl]amino]butanedioate
SMILESO=C([O-])C[C@H](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)/p-3/t3-/m0/s1
InChIKeyZZKNRXZVGOYGJT-VKHMYHEASA-K
XLogP-5.09
TPSA169.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.09
LogP ≤ 5-5.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[hydroxy(oxido)phosphoryl]acetyl]amino]butanedioate?
The IUPAC name of (2S)-2-[[2-[hydroxy(oxido)phosphoryl]acetyl]amino]butanedioate (CID 46926274) is (2S)-2-[[2-[hydroxy(oxido)phosphoryl]acetyl]amino]butanedioate.
What is the SMILES notation for (2S)-2-[[2-[hydroxy(oxido)phosphoryl]acetyl]amino]butanedioate?
The canonical SMILES for (2S)-2-[[2-[hydroxy(oxido)phosphoryl]acetyl]amino]butanedioate is O=C([O-])C[C@H](NC(=O)CP(=O)([O-])O)C(=O)[O-].
What is the InChIKey of (2S)-2-[[2-[hydroxy(oxido)phosphoryl]acetyl]amino]butanedioate?
The InChIKey is ZZKNRXZVGOYGJT-VKHMYHEASA-K. 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)/p-3/t3-/m0/s1.
What are the key properties of (2S)-2-[[2-[hydroxy(oxido)phosphoryl]acetyl]amino]butanedioate?
(2S)-2-[[2-[hydroxy(oxido)phosphoryl]acetyl]amino]butanedioate has a molecular weight of 252.09 g/mol, XLogP of -5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[hydroxy(oxido)phosphoryl]acetyl]amino]butanedioate is sourced from PubChem (CID 46926274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).