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

C32H41N2O13P — CID 155513617

IUPACbenzyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate
SMILESCC(=O)N[C@@H]1C(OC(C)=O)O[C@H](COP(=O)(N[C@H](C(=O)OCc2ccccc2)C(C)C)Oc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H41N2O13P/c1-19(2)27(31(39)41-17-24-13-9-7-10-14-24)34-48(40,47-25-15-11-8-12-16-25)42-18-26-29(43-21(4)36)30(44-22(5)37)28(33-20(3)35)32(46-26)45-23(6)38/h7-16,19,26-30,32H,17-18H2,1-6H3,(H,33,35)(H,34,40)/t26-,27+,28+,29-,30-,32?,48?/m1/s1
InChIKeyAGOXXGJTMBXOOK-GNFLFQPBSA-N
MW692.66 g/mol
LogP3.20
Rot. Bonds15

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

benzyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate (PubChem CID 155513617) has the molecular formula C32H41N2O13P and a molecular weight of 692.66 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate
PubChem CID155513617
Molecular FormulaC32H41N2O13P
Molecular Weight692.66 g/mol
Exact Mass692.23
IUPAC Namebenzyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate
SMILESCC(=O)N[C@@H]1C(OC(C)=O)O[C@H](COP(=O)(N[C@H](C(=O)OCc2ccccc2)C(C)C)Oc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H41N2O13P/c1-19(2)27(31(39)41-17-24-13-9-7-10-14-24)34-48(40,47-25-15-11-8-12-16-25)42-18-26-29(43-21(4)36)30(44-22(5)37)28(33-20(3)35)32(46-26)45-23(6)38/h7-16,19,26-30,32H,17-18H2,1-6H3,(H,33,35)(H,34,40)/t26-,27+,28+,29-,30-,32?,48?/m1/s1
InChIKeyAGOXXGJTMBXOOK-GNFLFQPBSA-N
XLogP3.20
TPSA191.09 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.66
LogP ≤ 53.20
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 (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate (CID 155513617) is benzyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate is CC(=O)N[C@@H]1C(OC(C)=O)O[C@H](COP(=O)(N[C@H](C(=O)OCc2ccccc2)C(C)C)Oc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of benzyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate?
The InChIKey is AGOXXGJTMBXOOK-GNFLFQPBSA-N. The full InChI is InChI=1S/C32H41N2O13P/c1-19(2)27(31(39)41-17-24-13-9-7-10-14-24)34-48(40,47-25-15-11-8-12-16-25)42-18-26-29(43-21(4)36)30(44-22(5)37)28(33-20(3)35)32(46-26)45-23(6)38/h7-16,19,26-30,32H,17-18H2,1-6H3,(H,33,35)(H,34,40)/t26-,27+,28+,29-,30-,32?,48?/m1/s1.
What are the key properties of benzyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate?
benzyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate has a molecular weight of 692.66 g/mol, XLogP of 3.20, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate is sourced from PubChem (CID 155513617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).