prop-2-enyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-(fluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C42H39FNO8P — CID 91530031

IUPACprop-2-enyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-(fluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESC=CCOC(=O)[C@H](Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)c(CF)c1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C42H39FNO8P/c1-2-23-48-41(45)39(44-42(46)49-29-38-36-19-11-9-17-34(36)35-18-10-12-20-37(35)38)25-32-21-22-40(33(24-32)26-43)52-53(47,50-27-30-13-5-3-6-14-30)51-28-31-15-7-4-8-16-31/h2-22,24,38-39H,1,23,25-29H2,(H,44,46)/t39-/m0/s1
InChIKeyUDPPDGZGPPJOBS-KDXMTYKHSA-N
MW735.75 g/mol
LogP9.26
Rot. Bonds17

About prop-2-enyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-(fluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

prop-2-enyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-(fluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 91530031) has the molecular formula C42H39FNO8P and a molecular weight of 735.75 g/mol. Its IUPAC name is prop-2-enyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-(fluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-(fluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
PubChem CID91530031
Molecular FormulaC42H39FNO8P
Molecular Weight735.75 g/mol
Exact Mass735.24
IUPAC Nameprop-2-enyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-(fluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESC=CCOC(=O)[C@H](Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)c(CF)c1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C42H39FNO8P/c1-2-23-48-41(45)39(44-42(46)49-29-38-36-19-11-9-17-34(36)35-18-10-12-20-37(35)38)25-32-21-22-40(33(24-32)26-43)52-53(47,50-27-30-13-5-3-6-14-30)51-28-31-15-7-4-8-16-31/h2-22,24,38-39H,1,23,25-29H2,(H,44,46)/t39-/m0/s1
InChIKeyUDPPDGZGPPJOBS-KDXMTYKHSA-N
XLogP9.26
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.75
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (2S)-3-(3-azido-4-dibenzylphosphoryloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 86720300
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
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 102217159
prop-2-enyl (2S)-3-(4-azidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 102532080
phenacyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxymethyl]benzoate
CID 10349172
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[hydroxy(phenylmethoxy)phosphoryl]phenyl]propanoic acid
CID 139211124
(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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-(fluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The IUPAC name of prop-2-enyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-(fluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 91530031) is prop-2-enyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-(fluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for prop-2-enyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-(fluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for prop-2-enyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-(fluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is C=CCOC(=O)[C@H](Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)c(CF)c1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of prop-2-enyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-(fluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The InChIKey is UDPPDGZGPPJOBS-KDXMTYKHSA-N. The full InChI is InChI=1S/C42H39FNO8P/c1-2-23-48-41(45)39(44-42(46)49-29-38-36-19-11-9-17-34(36)35-18-10-12-20-37(35)38)25-32-21-22-40(33(24-32)26-43)52-53(47,50-27-30-13-5-3-6-14-30)51-28-31-15-7-4-8-16-31/h2-22,24,38-39H,1,23,25-29H2,(H,44,46)/t39-/m0/s1.
What are the key properties of prop-2-enyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-(fluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
prop-2-enyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-(fluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 735.75 g/mol, XLogP of 9.26, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-(fluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 91530031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).