prop-2-enyl 3-(6-amino-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid

C28H26F3N3O6 — CID 70244448

IUPACprop-2-enyl 3-(6-amino-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid
SMILESC=CCOC(=O)C(Cc1ccc(N)nc1)NC(=O)OCC1c2ccccc2-c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25N3O4.C2HF3O2/c1-2-13-32-25(30)23(14-17-11-12-24(27)28-15-17)29-26(31)33-16-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22;3-2(4,5)1(6)7/h2-12,15,22-23H,1,13-14,16H2,(H2,27,28)(H,29,31);(H,6,7)
InChIKeyWLJDJQGMEOQHNL-UHFFFAOYSA-N
MW557.53 g/mol
LogP4.48
Rot. Bonds8

About prop-2-enyl 3-(6-amino-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid

prop-2-enyl 3-(6-amino-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid (PubChem CID 70244448) has the molecular formula C28H26F3N3O6 and a molecular weight of 557.53 g/mol. Its IUPAC name is prop-2-enyl 3-(6-amino-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameprop-2-enyl 3-(6-amino-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid
PubChem CID70244448
Molecular FormulaC28H26F3N3O6
Molecular Weight557.53 g/mol
Exact Mass557.18
IUPAC Nameprop-2-enyl 3-(6-amino-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid
SMILESC=CCOC(=O)C(Cc1ccc(N)nc1)NC(=O)OCC1c2ccccc2-c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25N3O4.C2HF3O2/c1-2-13-32-25(30)23(14-17-11-12-24(27)28-15-17)29-26(31)33-16-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22;3-2(4,5)1(6)7/h2-12,15,22-23H,1,13-14,16H2,(H2,27,28)(H,29,31);(H,6,7)
InChIKeyWLJDJQGMEOQHNL-UHFFFAOYSA-N
XLogP4.48
TPSA140.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.53
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-(6-amino-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of prop-2-enyl 3-(6-amino-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid (CID 70244448) is prop-2-enyl 3-(6-amino-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for prop-2-enyl 3-(6-amino-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for prop-2-enyl 3-(6-amino-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid is C=CCOC(=O)C(Cc1ccc(N)nc1)NC(=O)OCC1c2ccccc2-c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of prop-2-enyl 3-(6-amino-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is WLJDJQGMEOQHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4.C2HF3O2/c1-2-13-32-25(30)23(14-17-11-12-24(27)28-15-17)29-26(31)33-16-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22;3-2(4,5)1(6)7/h2-12,15,22-23H,1,13-14,16H2,(H2,27,28)(H,29,31);(H,6,7).
What are the key properties of prop-2-enyl 3-(6-amino-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid?
prop-2-enyl 3-(6-amino-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 557.53 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-(6-amino-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70244448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).