benzyl 2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate

C31H39N2O13P — CID 155511370

IUPACbenzyl 2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
SMILESCC(=O)N[C@@H]1C(OC(C)=O)O[C@H](COP(=O)(NC(C)(C)C(=O)OCc2ccccc2)Oc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H39N2O13P/c1-19(34)32-26-28(43-21(3)36)27(42-20(2)35)25(45-29(26)44-22(4)37)18-41-47(39,46-24-15-11-8-12-16-24)33-31(5,6)30(38)40-17-23-13-9-7-10-14-23/h7-16,25-29H,17-18H2,1-6H3,(H,32,34)(H,33,39)/t25-,26+,27-,28-,29?,47?/m1/s1
InChIKeyAYINCOJXCPSVJS-YJKWOCAXSA-N
MW678.63 g/mol
LogP2.96
Rot. Bonds14

About benzyl 2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate

benzyl 2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (PubChem CID 155511370) has the molecular formula C31H39N2O13P and a molecular weight of 678.63 g/mol. Its IUPAC name is benzyl 2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
PubChem CID155511370
Molecular FormulaC31H39N2O13P
Molecular Weight678.63 g/mol
Exact Mass678.22
IUPAC Namebenzyl 2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
SMILESCC(=O)N[C@@H]1C(OC(C)=O)O[C@H](COP(=O)(NC(C)(C)C(=O)OCc2ccccc2)Oc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H39N2O13P/c1-19(34)32-26-28(43-21(3)36)27(42-20(2)35)25(45-29(26)44-22(4)37)18-41-47(39,46-24-15-11-8-12-16-24)33-31(5,6)30(38)40-17-23-13-9-7-10-14-23/h7-16,25-29H,17-18H2,1-6H3,(H,32,34)(H,33,39)/t25-,26+,27-,28-,29?,47?/m1/s1
InChIKeyAYINCOJXCPSVJS-YJKWOCAXSA-N
XLogP2.96
TPSA191.09 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.63
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
The IUPAC name of benzyl 2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (CID 155511370) is benzyl 2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for benzyl 2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for benzyl 2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is CC(=O)N[C@@H]1C(OC(C)=O)O[C@H](COP(=O)(NC(C)(C)C(=O)OCc2ccccc2)Oc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of benzyl 2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
The InChIKey is AYINCOJXCPSVJS-YJKWOCAXSA-N. The full InChI is InChI=1S/C31H39N2O13P/c1-19(34)32-26-28(43-21(3)36)27(42-20(2)35)25(45-29(26)44-22(4)37)18-41-47(39,46-24-15-11-8-12-16-24)33-31(5,6)30(38)40-17-23-13-9-7-10-14-23/h7-16,25-29H,17-18H2,1-6H3,(H,32,34)(H,33,39)/t25-,26+,27-,28-,29?,47?/m1/s1.
What are the key properties of benzyl 2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
benzyl 2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate has a molecular weight of 678.63 g/mol, XLogP of 2.96, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 155511370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).