(2S)-2-[diethoxyphosphoryl(formyl)amino]-2-[ethoxy(hydroxy)phosphoryl]acetic acid

C9H19NO9P2 — CID 54488806

IUPAC(2S)-2-[diethoxyphosphoryl(formyl)amino]-2-[ethoxy(hydroxy)phosphoryl]acetic acid
SMILESCCOP(=O)(O)[C@@H](C(=O)O)N(C=O)P(=O)(OCC)OCC
InChIInChI=1S/C9H19NO9P2/c1-4-17-20(14,15)8(9(12)13)10(7-11)21(16,18-5-2)19-6-3/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyXUHIJBWXUDIERM-QMMMGPOBSA-N
MW347.20 g/mol
LogP1.26
Rot. Bonds11

About (2S)-2-[diethoxyphosphoryl(formyl)amino]-2-[ethoxy(hydroxy)phosphoryl]acetic acid

(2S)-2-[diethoxyphosphoryl(formyl)amino]-2-[ethoxy(hydroxy)phosphoryl]acetic acid (PubChem CID 54488806) has the molecular formula C9H19NO9P2 and a molecular weight of 347.20 g/mol. Its IUPAC name is (2S)-2-[diethoxyphosphoryl(formyl)amino]-2-[ethoxy(hydroxy)phosphoryl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[diethoxyphosphoryl(formyl)amino]-2-[ethoxy(hydroxy)phosphoryl]acetic acid
PubChem CID54488806
Molecular FormulaC9H19NO9P2
Molecular Weight347.20 g/mol
Exact Mass347.05
IUPAC Name(2S)-2-[diethoxyphosphoryl(formyl)amino]-2-[ethoxy(hydroxy)phosphoryl]acetic acid
SMILESCCOP(=O)(O)[C@@H](C(=O)O)N(C=O)P(=O)(OCC)OCC
InChIInChI=1S/C9H19NO9P2/c1-4-17-20(14,15)8(9(12)13)10(7-11)21(16,18-5-2)19-6-3/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyXUHIJBWXUDIERM-QMMMGPOBSA-N
XLogP1.26
TPSA139.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[diethoxyphosphoryl(formyl)amino]-2-[ethoxy(hydroxy)phosphoryl]acetic acid?
The IUPAC name of (2S)-2-[diethoxyphosphoryl(formyl)amino]-2-[ethoxy(hydroxy)phosphoryl]acetic acid (CID 54488806) is (2S)-2-[diethoxyphosphoryl(formyl)amino]-2-[ethoxy(hydroxy)phosphoryl]acetic acid.
What is the SMILES notation for (2S)-2-[diethoxyphosphoryl(formyl)amino]-2-[ethoxy(hydroxy)phosphoryl]acetic acid?
The canonical SMILES for (2S)-2-[diethoxyphosphoryl(formyl)amino]-2-[ethoxy(hydroxy)phosphoryl]acetic acid is CCOP(=O)(O)[C@@H](C(=O)O)N(C=O)P(=O)(OCC)OCC.
What is the InChIKey of (2S)-2-[diethoxyphosphoryl(formyl)amino]-2-[ethoxy(hydroxy)phosphoryl]acetic acid?
The InChIKey is XUHIJBWXUDIERM-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H19NO9P2/c1-4-17-20(14,15)8(9(12)13)10(7-11)21(16,18-5-2)19-6-3/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-[diethoxyphosphoryl(formyl)amino]-2-[ethoxy(hydroxy)phosphoryl]acetic acid?
(2S)-2-[diethoxyphosphoryl(formyl)amino]-2-[ethoxy(hydroxy)phosphoryl]acetic acid has a molecular weight of 347.20 g/mol, XLogP of 1.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[diethoxyphosphoryl(formyl)amino]-2-[ethoxy(hydroxy)phosphoryl]acetic acid is sourced from PubChem (CID 54488806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).