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

C31H39N2O13P — CID 155550794

IUPACethyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NP(=O)(OC[C@H]1OC(OC(C)=O)[C@@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)Oc1ccccc1
InChIInChI=1S/C31H39N2O13P/c1-6-40-30(38)25(17-23-13-9-7-10-14-23)33-47(39,46-24-15-11-8-12-16-24)41-18-26-28(42-20(3)35)29(43-21(4)36)27(32-19(2)34)31(45-26)44-22(5)37/h7-16,25-29,31H,6,17-18H2,1-5H3,(H,32,34)(H,33,39)/t25-,26+,27-,28+,29+,31?,47?/m0/s1
InChIKeyNJRSQZIBHJMGTR-HJYUYKKSSA-N
MW678.63 g/mol
LogP2.61
Rot. Bonds15

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

ethyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (PubChem CID 155550794) has the molecular formula C31H39N2O13P and a molecular weight of 678.63 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
PubChem CID155550794
Molecular FormulaC31H39N2O13P
Molecular Weight678.63 g/mol
Exact Mass678.22
IUPAC Nameethyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NP(=O)(OC[C@H]1OC(OC(C)=O)[C@@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)Oc1ccccc1
InChIInChI=1S/C31H39N2O13P/c1-6-40-30(38)25(17-23-13-9-7-10-14-23)33-47(39,46-24-15-11-8-12-16-24)41-18-26-28(42-20(3)35)29(43-21(4)36)27(32-19(2)34)31(45-26)44-22(5)37/h7-16,25-29,31H,6,17-18H2,1-5H3,(H,32,34)(H,33,39)/t25-,26+,27-,28+,29+,31?,47?/m0/s1
InChIKeyNJRSQZIBHJMGTR-HJYUYKKSSA-N
XLogP2.61
TPSA191.09 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.63
LogP ≤ 52.61
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 ethyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (CID 155550794) is ethyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(OC[C@H]1OC(OC(C)=O)[C@@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)Oc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The InChIKey is NJRSQZIBHJMGTR-HJYUYKKSSA-N. The full InChI is InChI=1S/C31H39N2O13P/c1-6-40-30(38)25(17-23-13-9-7-10-14-23)33-47(39,46-24-15-11-8-12-16-24)41-18-26-28(42-20(3)35)29(43-21(4)36)27(32-19(2)34)31(45-26)44-22(5)37/h7-16,25-29,31H,6,17-18H2,1-5H3,(H,32,34)(H,33,39)/t25-,26+,27-,28+,29+,31?,47?/m0/s1.
What are the key properties of ethyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
ethyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate has a molecular weight of 678.63 g/mol, XLogP of 2.61, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 155550794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).