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

C28H27NO5 — CID 102532078

IUPACprop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
SMILESC=CCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H27NO5/c1-3-16-33-27(30)26(17-19-12-14-20(32-2)15-13-19)29-28(31)34-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h3-15,25-26H,1,16-18H2,2H3,(H,29,31)/t26-/m0/s1
InChIKeyQAODQEHQEMOPTL-SANMLTNESA-N
MW457.53 g/mol
LogP4.87
Rot. Bonds9

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

prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate (PubChem CID 102532078) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
PubChem CID102532078
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Nameprop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
SMILESC=CCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H27NO5/c1-3-16-33-27(30)26(17-19-12-14-20(32-2)15-13-19)29-28(31)34-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h3-15,25-26H,1,16-18H2,2H3,(H,29,31)/t26-/m0/s1
InChIKeyQAODQEHQEMOPTL-SANMLTNESA-N
XLogP4.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate
CID 71513076
prop-2-enyl (2S)-3-(4-azidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 102532080
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
(4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 23243405
prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 138502561
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoate
CID 7021499
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid
CID 177277599
methyl (2S)-2-[[(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride
CID 11983500
bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 102479998
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 10569941
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87445918

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate?
The IUPAC name of prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate (CID 102532078) is prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate is C=CCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate?
The InChIKey is QAODQEHQEMOPTL-SANMLTNESA-N. The full InChI is InChI=1S/C28H27NO5/c1-3-16-33-27(30)26(17-19-12-14-20(32-2)15-13-19)29-28(31)34-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h3-15,25-26H,1,16-18H2,2H3,(H,29,31)/t26-/m0/s1.
What are the key properties of prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate?
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate has a molecular weight of 457.53 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 102532078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).