[(2R,3R)-3-acetyloxy-4-[acetyl(phenylmethoxy)amino]-1-bis(phenylmethoxy)phosphoryloxy-4-oxobutan-2-yl] acetate

C31H34NO11P — CID 11786932

IUPAC[(2R,3R)-3-acetyloxy-4-[acetyl(phenylmethoxy)amino]-1-bis(phenylmethoxy)phosphoryloxy-4-oxobutan-2-yl] acetate
SMILESCC(=O)O[C@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)[C@@H](OC(C)=O)C(=O)N(OCc1ccccc1)C(C)=O
InChIInChI=1S/C31H34NO11P/c1-23(33)32(38-19-26-13-7-4-8-14-26)31(36)30(43-25(3)35)29(42-24(2)34)22-41-44(37,39-20-27-15-9-5-10-16-27)40-21-28-17-11-6-12-18-28/h4-18,29-30H,19-22H2,1-3H3/t29-,30-/m1/s1
InChIKeyKWBXGZLAVCHNQR-LOYHVIPDSA-N
MW627.58 g/mol
LogP4.91
Rot. Bonds16

About [(2R,3R)-3-acetyloxy-4-[acetyl(phenylmethoxy)amino]-1-bis(phenylmethoxy)phosphoryloxy-4-oxobutan-2-yl] acetate

[(2R,3R)-3-acetyloxy-4-[acetyl(phenylmethoxy)amino]-1-bis(phenylmethoxy)phosphoryloxy-4-oxobutan-2-yl] acetate (PubChem CID 11786932) has the molecular formula C31H34NO11P and a molecular weight of 627.58 g/mol. Its IUPAC name is [(2R,3R)-3-acetyloxy-4-[acetyl(phenylmethoxy)amino]-1-bis(phenylmethoxy)phosphoryloxy-4-oxobutan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-3-acetyloxy-4-[acetyl(phenylmethoxy)amino]-1-bis(phenylmethoxy)phosphoryloxy-4-oxobutan-2-yl] acetate
PubChem CID11786932
Molecular FormulaC31H34NO11P
Molecular Weight627.58 g/mol
Exact Mass627.19
IUPAC Name[(2R,3R)-3-acetyloxy-4-[acetyl(phenylmethoxy)amino]-1-bis(phenylmethoxy)phosphoryloxy-4-oxobutan-2-yl] acetate
SMILESCC(=O)O[C@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)[C@@H](OC(C)=O)C(=O)N(OCc1ccccc1)C(C)=O
InChIInChI=1S/C31H34NO11P/c1-23(33)32(38-19-26-13-7-4-8-14-26)31(36)30(43-25(3)35)29(42-24(2)34)22-41-44(37,39-20-27-15-9-5-10-16-27)40-21-28-17-11-6-12-18-28/h4-18,29-30H,19-22H2,1-3H3/t29-,30-/m1/s1
InChIKeyKWBXGZLAVCHNQR-LOYHVIPDSA-N
XLogP4.91
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.58
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R)-3-acetyloxy-4-[acetyl(phenylmethoxy)amino]-1-bis(phenylmethoxy)phosphoryloxy-4-oxobutan-2-yl] acetate with MolForge

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Related Compounds

1-bis(phenylmethoxy)phosphoryloxypropan-2-yl acetate
CID 91289517
dibenzyl [(2R,3S,4R)-2,3,4-trihydroxyhexyl] phosphate
CID 10669267
[(2R,3S,4S)-4-acetyloxy-3,5-dimethyl-1-phenylmethoxyhex-5-en-2-yl] acetate
CID 102437861
benzyl bis(2,3-dihydroxypropyl) phosphate
CID 71386404
dibenzyl [3-bis(phenylmethoxy)phosphoryloxy-2-(2-methoxyethoxy)propyl] phosphate
CID 88543969
[4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate
CID 163952948
4-bis(phenylmethoxy)phosphoryloxybutyl acetate
CID 67987945
dibenzyl (2-hydroxy-3-phenylmethoxypropyl) phosphate
CID 11487549
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
dibenzyl [(2R,3S)-4-oxo-2,3-bis(phenylmethoxy)butyl] phosphate
CID 10792974
N-phenylmethoxyacetohydrazide
CID 174450270

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-acetyloxy-4-[acetyl(phenylmethoxy)amino]-1-bis(phenylmethoxy)phosphoryloxy-4-oxobutan-2-yl] acetate?
The IUPAC name of [(2R,3R)-3-acetyloxy-4-[acetyl(phenylmethoxy)amino]-1-bis(phenylmethoxy)phosphoryloxy-4-oxobutan-2-yl] acetate (CID 11786932) is [(2R,3R)-3-acetyloxy-4-[acetyl(phenylmethoxy)amino]-1-bis(phenylmethoxy)phosphoryloxy-4-oxobutan-2-yl] acetate.
What is the SMILES notation for [(2R,3R)-3-acetyloxy-4-[acetyl(phenylmethoxy)amino]-1-bis(phenylmethoxy)phosphoryloxy-4-oxobutan-2-yl] acetate?
The canonical SMILES for [(2R,3R)-3-acetyloxy-4-[acetyl(phenylmethoxy)amino]-1-bis(phenylmethoxy)phosphoryloxy-4-oxobutan-2-yl] acetate is CC(=O)O[C@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)[C@@H](OC(C)=O)C(=O)N(OCc1ccccc1)C(C)=O.
What is the InChIKey of [(2R,3R)-3-acetyloxy-4-[acetyl(phenylmethoxy)amino]-1-bis(phenylmethoxy)phosphoryloxy-4-oxobutan-2-yl] acetate?
The InChIKey is KWBXGZLAVCHNQR-LOYHVIPDSA-N. The full InChI is InChI=1S/C31H34NO11P/c1-23(33)32(38-19-26-13-7-4-8-14-26)31(36)30(43-25(3)35)29(42-24(2)34)22-41-44(37,39-20-27-15-9-5-10-16-27)40-21-28-17-11-6-12-18-28/h4-18,29-30H,19-22H2,1-3H3/t29-,30-/m1/s1.
What are the key properties of [(2R,3R)-3-acetyloxy-4-[acetyl(phenylmethoxy)amino]-1-bis(phenylmethoxy)phosphoryloxy-4-oxobutan-2-yl] acetate?
[(2R,3R)-3-acetyloxy-4-[acetyl(phenylmethoxy)amino]-1-bis(phenylmethoxy)phosphoryloxy-4-oxobutan-2-yl] acetate has a molecular weight of 627.58 g/mol, XLogP of 4.91, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-acetyloxy-4-[acetyl(phenylmethoxy)amino]-1-bis(phenylmethoxy)phosphoryloxy-4-oxobutan-2-yl] acetate is sourced from PubChem (CID 11786932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).