2-[bis(diphenoxyphosphoryl)methyl-nitrosoamino]acetic acid

C27H24N2O9P2 — CID 20545708

IUPAC2-[bis(diphenoxyphosphoryl)methyl-nitrosoamino]acetic acid
SMILESO=NN(CC(=O)O)C(P(=O)(Oc1ccccc1)Oc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C27H24N2O9P2/c30-26(31)21-29(28-32)27(39(33,35-22-13-5-1-6-14-22)36-23-15-7-2-8-16-23)40(34,37-24-17-9-3-10-18-24)38-25-19-11-4-12-20-25/h1-20,27H,21H2,(H,30,31)
InChIKeyAFMDLVDGZILWQG-UHFFFAOYSA-N
MW582.44 g/mol
LogP7.04
Rot. Bonds14

About 2-[bis(diphenoxyphosphoryl)methyl-nitrosoamino]acetic acid

2-[bis(diphenoxyphosphoryl)methyl-nitrosoamino]acetic acid (PubChem CID 20545708) has the molecular formula C27H24N2O9P2 and a molecular weight of 582.44 g/mol. Its IUPAC name is 2-[bis(diphenoxyphosphoryl)methyl-nitrosoamino]acetic acid.

Molecular Properties

Compound Name2-[bis(diphenoxyphosphoryl)methyl-nitrosoamino]acetic acid
PubChem CID20545708
Molecular FormulaC27H24N2O9P2
Molecular Weight582.44 g/mol
Exact Mass582.10
IUPAC Name2-[bis(diphenoxyphosphoryl)methyl-nitrosoamino]acetic acid
SMILESO=NN(CC(=O)O)C(P(=O)(Oc1ccccc1)Oc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C27H24N2O9P2/c30-26(31)21-29(28-32)27(39(33,35-22-13-5-1-6-14-22)36-23-15-7-2-8-16-23)40(34,37-24-17-9-3-10-18-24)38-25-19-11-4-12-20-25/h1-20,27H,21H2,(H,30,31)
InChIKeyAFMDLVDGZILWQG-UHFFFAOYSA-N
XLogP7.04
TPSA141.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.44
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[nitroso-[(2S)-1-phenylpropan-2-yl]amino]acetic acid
CID 92856182
5-amino-5-[aminomethoxy(phenoxy)phosphoryl]-4-oxopentanoic acid
CID 174543644
(S)-diphenoxyphosphoryl(phenyl)methanol
CID 36690824
2-(diphenoxyphosphorylmethyl)butanedioic acid
CID 58818769
phenyl dihydrogen phosphate;2-phosphonoethylphosphonic acid
CID 158952926
tetrasodium;hydride;[hydroxy(phenoxy)phosphoryl]methylphosphonic acid
CID 173412594
2-[phenoxy(propan-2-yl)phosphoryl]oxypropanoic acid
CID 87160463
2-[formyl-[[methoxy(phenoxy)phosphoryl]methyl]amino]acetic acid
CID 88709753
[1-methoxypropyl(phenoxy)phosphoryl]oxybenzene
CID 89300438
tris(diphenyl hydrogen phosphate);phosphane
CID 172751224
diphenyl hydrogen phosphate;dihydrate
CID 21115845
CID 131875092
CID 131875092

Frequently Asked Questions

What is the IUPAC name of 2-[bis(diphenoxyphosphoryl)methyl-nitrosoamino]acetic acid?
The IUPAC name of 2-[bis(diphenoxyphosphoryl)methyl-nitrosoamino]acetic acid (CID 20545708) is 2-[bis(diphenoxyphosphoryl)methyl-nitrosoamino]acetic acid.
What is the SMILES notation for 2-[bis(diphenoxyphosphoryl)methyl-nitrosoamino]acetic acid?
The canonical SMILES for 2-[bis(diphenoxyphosphoryl)methyl-nitrosoamino]acetic acid is O=NN(CC(=O)O)C(P(=O)(Oc1ccccc1)Oc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 2-[bis(diphenoxyphosphoryl)methyl-nitrosoamino]acetic acid?
The InChIKey is AFMDLVDGZILWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O9P2/c30-26(31)21-29(28-32)27(39(33,35-22-13-5-1-6-14-22)36-23-15-7-2-8-16-23)40(34,37-24-17-9-3-10-18-24)38-25-19-11-4-12-20-25/h1-20,27H,21H2,(H,30,31).
What are the key properties of 2-[bis(diphenoxyphosphoryl)methyl-nitrosoamino]acetic acid?
2-[bis(diphenoxyphosphoryl)methyl-nitrosoamino]acetic acid has a molecular weight of 582.44 g/mol, XLogP of 7.04, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(diphenoxyphosphoryl)methyl-nitrosoamino]acetic acid is sourced from PubChem (CID 20545708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).