prop-2-enyl (2S)-3-(3-azido-4-dibenzylphosphoryloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C41H37N4O6P — CID 86720300

IUPACprop-2-enyl (2S)-3-(3-azido-4-dibenzylphosphoryloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESC=CCOC(=O)[C@H](Cc1ccc(OP(=O)(Cc2ccccc2)Cc2ccccc2)c(N=[N+]=[N-])c1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C41H37N4O6P/c1-2-23-49-40(46)38(43-41(47)50-26-36-34-19-11-9-17-32(34)33-18-10-12-20-35(33)36)25-31-21-22-39(37(24-31)44-45-42)51-52(48,27-29-13-5-3-6-14-29)28-30-15-7-4-8-16-30/h2-22,24,36,38H,1,23,25-28H2,(H,43,47)/t38-/m0/s1
InChIKeyIDMYORGHPKEJIR-LHEWISCISA-N
MW712.74 g/mol
LogP9.86
Rot. Bonds15

About prop-2-enyl (2S)-3-(3-azido-4-dibenzylphosphoryloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

prop-2-enyl (2S)-3-(3-azido-4-dibenzylphosphoryloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 86720300) has the molecular formula C41H37N4O6P and a molecular weight of 712.74 g/mol. Its IUPAC name is prop-2-enyl (2S)-3-(3-azido-4-dibenzylphosphoryloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-3-(3-azido-4-dibenzylphosphoryloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
PubChem CID86720300
Molecular FormulaC41H37N4O6P
Molecular Weight712.74 g/mol
Exact Mass712.25
IUPAC Nameprop-2-enyl (2S)-3-(3-azido-4-dibenzylphosphoryloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESC=CCOC(=O)[C@H](Cc1ccc(OP(=O)(Cc2ccccc2)Cc2ccccc2)c(N=[N+]=[N-])c1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C41H37N4O6P/c1-2-23-49-40(46)38(43-41(47)50-26-36-34-19-11-9-17-32(34)33-18-10-12-20-35(33)36)25-31-21-22-39(37(24-31)44-45-42)51-52(48,27-29-13-5-3-6-14-29)28-30-15-7-4-8-16-30/h2-22,24,36,38H,1,23,25-28H2,(H,43,47)/t38-/m0/s1
InChIKeyIDMYORGHPKEJIR-LHEWISCISA-N
XLogP9.86
TPSA139.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.74
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (2S)-3-(4-azidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 102532080
prop-2-enyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-(fluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 91530031
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
CID 102532078
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate
CID 71513076
[(E)-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxyhex-3-enyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 102292712
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoate
CID 7021499
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-imidazol-5-yl)propanoate
CID 15408430
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
amino (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 174627656
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 102217159
bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 102479998

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-3-(3-azido-4-dibenzylphosphoryloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The IUPAC name of prop-2-enyl (2S)-3-(3-azido-4-dibenzylphosphoryloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 86720300) is prop-2-enyl (2S)-3-(3-azido-4-dibenzylphosphoryloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for prop-2-enyl (2S)-3-(3-azido-4-dibenzylphosphoryloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for prop-2-enyl (2S)-3-(3-azido-4-dibenzylphosphoryloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is C=CCOC(=O)[C@H](Cc1ccc(OP(=O)(Cc2ccccc2)Cc2ccccc2)c(N=[N+]=[N-])c1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of prop-2-enyl (2S)-3-(3-azido-4-dibenzylphosphoryloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The InChIKey is IDMYORGHPKEJIR-LHEWISCISA-N. The full InChI is InChI=1S/C41H37N4O6P/c1-2-23-49-40(46)38(43-41(47)50-26-36-34-19-11-9-17-32(34)33-18-10-12-20-35(33)36)25-31-21-22-39(37(24-31)44-45-42)51-52(48,27-29-13-5-3-6-14-29)28-30-15-7-4-8-16-30/h2-22,24,36,38H,1,23,25-28H2,(H,43,47)/t38-/m0/s1.
What are the key properties of prop-2-enyl (2S)-3-(3-azido-4-dibenzylphosphoryloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
prop-2-enyl (2S)-3-(3-azido-4-dibenzylphosphoryloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 712.74 g/mol, XLogP of 9.86, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-3-(3-azido-4-dibenzylphosphoryloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 86720300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).