benzyl (2R,3S)-2-diethoxyphosphoryloxy-4-nitro-2,3-diphenylbutanoate

C27H30NO8P — CID 139192580

IUPACbenzyl (2R,3S)-2-diethoxyphosphoryloxy-4-nitro-2,3-diphenylbutanoate
SMILESCCOP(=O)(OCC)O[C@@](C(=O)OCc1ccccc1)(c1ccccc1)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C27H30NO8P/c1-3-34-37(32,35-4-2)36-27(24-18-12-7-13-19-24,26(29)33-21-22-14-8-5-9-15-22)25(20-28(30)31)23-16-10-6-11-17-23/h5-19,25H,3-4,20-21H2,1-2H3/t25-,27+/m1/s1
InChIKeyVSROBVDBISKZOT-VPUSJEBWSA-N
MW527.51 g/mol
LogP5.88
Rot. Bonds14

About benzyl (2R,3S)-2-diethoxyphosphoryloxy-4-nitro-2,3-diphenylbutanoate

benzyl (2R,3S)-2-diethoxyphosphoryloxy-4-nitro-2,3-diphenylbutanoate (PubChem CID 139192580) has the molecular formula C27H30NO8P and a molecular weight of 527.51 g/mol. Its IUPAC name is benzyl (2R,3S)-2-diethoxyphosphoryloxy-4-nitro-2,3-diphenylbutanoate.

Molecular Properties

Compound Namebenzyl (2R,3S)-2-diethoxyphosphoryloxy-4-nitro-2,3-diphenylbutanoate
PubChem CID139192580
Molecular FormulaC27H30NO8P
Molecular Weight527.51 g/mol
Exact Mass527.17
IUPAC Namebenzyl (2R,3S)-2-diethoxyphosphoryloxy-4-nitro-2,3-diphenylbutanoate
SMILESCCOP(=O)(OCC)O[C@@](C(=O)OCc1ccccc1)(c1ccccc1)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C27H30NO8P/c1-3-34-37(32,35-4-2)36-27(24-18-12-7-13-19-24,26(29)33-21-22-14-8-5-9-15-22)25(20-28(30)31)23-16-10-6-11-17-23/h5-19,25H,3-4,20-21H2,1-2H3/t25-,27+/m1/s1
InChIKeyVSROBVDBISKZOT-VPUSJEBWSA-N
XLogP5.88
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.51
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-2-diethoxyphosphoryloxy-4-nitro-2,3-diphenylbutanoate?
The IUPAC name of benzyl (2R,3S)-2-diethoxyphosphoryloxy-4-nitro-2,3-diphenylbutanoate (CID 139192580) is benzyl (2R,3S)-2-diethoxyphosphoryloxy-4-nitro-2,3-diphenylbutanoate.
What is the SMILES notation for benzyl (2R,3S)-2-diethoxyphosphoryloxy-4-nitro-2,3-diphenylbutanoate?
The canonical SMILES for benzyl (2R,3S)-2-diethoxyphosphoryloxy-4-nitro-2,3-diphenylbutanoate is CCOP(=O)(OCC)O[C@@](C(=O)OCc1ccccc1)(c1ccccc1)[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of benzyl (2R,3S)-2-diethoxyphosphoryloxy-4-nitro-2,3-diphenylbutanoate?
The InChIKey is VSROBVDBISKZOT-VPUSJEBWSA-N. The full InChI is InChI=1S/C27H30NO8P/c1-3-34-37(32,35-4-2)36-27(24-18-12-7-13-19-24,26(29)33-21-22-14-8-5-9-15-22)25(20-28(30)31)23-16-10-6-11-17-23/h5-19,25H,3-4,20-21H2,1-2H3/t25-,27+/m1/s1.
What are the key properties of benzyl (2R,3S)-2-diethoxyphosphoryloxy-4-nitro-2,3-diphenylbutanoate?
benzyl (2R,3S)-2-diethoxyphosphoryloxy-4-nitro-2,3-diphenylbutanoate has a molecular weight of 527.51 g/mol, XLogP of 5.88, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-2-diethoxyphosphoryloxy-4-nitro-2,3-diphenylbutanoate is sourced from PubChem (CID 139192580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).