2,2-bis[hydroxy(methoxy)phosphoryl]-2-[[hydroxy(methoxy)phosphoryl]-phenylmethoxycarbonylamino]acetic acid

C13H20NO13P3 — CID 73013324

IUPAC2,2-bis[hydroxy(methoxy)phosphoryl]-2-[[hydroxy(methoxy)phosphoryl]-phenylmethoxycarbonylamino]acetic acid
SMILESCOP(=O)(O)N(C(=O)OCc1ccccc1)C(C(=O)O)(P(=O)(O)OC)P(=O)(O)OC
InChIInChI=1S/C13H20NO13P3/c1-24-28(18,19)13(11(15)16,29(20,21)25-2)14(30(22,23)26-3)12(17)27-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,16)(H,18,19)(H,20,21)(H,22,23)
InChIKeyGWWUKXUPIGIIKS-UHFFFAOYSA-N
MW491.22 g/mol
LogP1.77
Rot. Bonds10

About 2,2-bis[hydroxy(methoxy)phosphoryl]-2-[[hydroxy(methoxy)phosphoryl]-phenylmethoxycarbonylamino]acetic acid

2,2-bis[hydroxy(methoxy)phosphoryl]-2-[[hydroxy(methoxy)phosphoryl]-phenylmethoxycarbonylamino]acetic acid (PubChem CID 73013324) has the molecular formula C13H20NO13P3 and a molecular weight of 491.22 g/mol. Its IUPAC name is 2,2-bis[hydroxy(methoxy)phosphoryl]-2-[[hydroxy(methoxy)phosphoryl]-phenylmethoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2,2-bis[hydroxy(methoxy)phosphoryl]-2-[[hydroxy(methoxy)phosphoryl]-phenylmethoxycarbonylamino]acetic acid
PubChem CID73013324
Molecular FormulaC13H20NO13P3
Molecular Weight491.22 g/mol
Exact Mass491.01
IUPAC Name2,2-bis[hydroxy(methoxy)phosphoryl]-2-[[hydroxy(methoxy)phosphoryl]-phenylmethoxycarbonylamino]acetic acid
SMILESCOP(=O)(O)N(C(=O)OCc1ccccc1)C(C(=O)O)(P(=O)(O)OC)P(=O)(O)OC
InChIInChI=1S/C13H20NO13P3/c1-24-28(18,19)13(11(15)16,29(20,21)25-2)14(30(22,23)26-3)12(17)27-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,16)(H,18,19)(H,20,21)(H,22,23)
InChIKeyGWWUKXUPIGIIKS-UHFFFAOYSA-N
XLogP1.77
TPSA206.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.22
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
2-[methyl(phenylmethoxycarbonyl)amino]-2-phenylpropanoic acid
CID 67917348
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
benzyl N-methoxy-N-prop-2-ynylcarbamate
CID 14279740
2-[methyl(phenylmethoxycarbonyl)amino]-2-pyridin-2-ylpropanoic acid
CID 103664078
(2R)-2-fluoro-2-[fluoro-[hydroxy(methoxy)phosphoryl]amino]-3-phenylpropanoic acid
CID 87963950
benzyl N-amino-N-benzylcarbamate;hydrochloride
CID 172789622
benzyl N-acetyl-N-aminocarbamate
CID 67604274
(2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid
CID 67327544
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[hydroxy(methoxy)phosphoryl]-2-[[hydroxy(methoxy)phosphoryl]-phenylmethoxycarbonylamino]acetic acid?
The IUPAC name of 2,2-bis[hydroxy(methoxy)phosphoryl]-2-[[hydroxy(methoxy)phosphoryl]-phenylmethoxycarbonylamino]acetic acid (CID 73013324) is 2,2-bis[hydroxy(methoxy)phosphoryl]-2-[[hydroxy(methoxy)phosphoryl]-phenylmethoxycarbonylamino]acetic acid.
What is the SMILES notation for 2,2-bis[hydroxy(methoxy)phosphoryl]-2-[[hydroxy(methoxy)phosphoryl]-phenylmethoxycarbonylamino]acetic acid?
The canonical SMILES for 2,2-bis[hydroxy(methoxy)phosphoryl]-2-[[hydroxy(methoxy)phosphoryl]-phenylmethoxycarbonylamino]acetic acid is COP(=O)(O)N(C(=O)OCc1ccccc1)C(C(=O)O)(P(=O)(O)OC)P(=O)(O)OC.
What is the InChIKey of 2,2-bis[hydroxy(methoxy)phosphoryl]-2-[[hydroxy(methoxy)phosphoryl]-phenylmethoxycarbonylamino]acetic acid?
The InChIKey is GWWUKXUPIGIIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO13P3/c1-24-28(18,19)13(11(15)16,29(20,21)25-2)14(30(22,23)26-3)12(17)27-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,16)(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2,2-bis[hydroxy(methoxy)phosphoryl]-2-[[hydroxy(methoxy)phosphoryl]-phenylmethoxycarbonylamino]acetic acid?
2,2-bis[hydroxy(methoxy)phosphoryl]-2-[[hydroxy(methoxy)phosphoryl]-phenylmethoxycarbonylamino]acetic acid has a molecular weight of 491.22 g/mol, XLogP of 1.77, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[hydroxy(methoxy)phosphoryl]-2-[[hydroxy(methoxy)phosphoryl]-phenylmethoxycarbonylamino]acetic acid is sourced from PubChem (CID 73013324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).