tert-butyl (2S)-3-(3-ethenyl-4-methanimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;molecular hydrogen

C31H34N2O4 — CID 166481979

IUPACtert-butyl (2S)-3-(3-ethenyl-4-methanimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;molecular hydrogen
SMILES[H]/N=C/c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)cc1C=C.[H][H]
InChIInChI=1S/C31H32N2O4.H2/c1-5-21-16-20(14-15-22(21)18-32)17-28(29(34)37-31(2,3)4)33-30(35)36-19-27-25-12-8-6-10-23(25)24-11-7-9-13-26(24)27;/h5-16,18,27-28,32H,1,17,19H2,2-4H3,(H,33,35);1H/b32-18+;/t28-;/m0./s1
InChIKeyZPGLJPQNSJVHDX-LGBDFFHQSA-N
MW498.62 g/mol
LogP6.36
Rot. Bonds8

About tert-butyl (2S)-3-(3-ethenyl-4-methanimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;molecular hydrogen

tert-butyl (2S)-3-(3-ethenyl-4-methanimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;molecular hydrogen (PubChem CID 166481979) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is tert-butyl (2S)-3-(3-ethenyl-4-methanimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl (2S)-3-(3-ethenyl-4-methanimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;molecular hydrogen
PubChem CID166481979
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Nametert-butyl (2S)-3-(3-ethenyl-4-methanimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;molecular hydrogen
SMILES[H]/N=C/c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)cc1C=C.[H][H]
InChIInChI=1S/C31H32N2O4.H2/c1-5-21-16-20(14-15-22(21)18-32)17-28(29(34)37-31(2,3)4)33-30(35)36-19-27-25-12-8-6-10-23(25)24-11-7-9-13-26(24)27;/h5-16,18,27-28,32H,1,17,19H2,2-4H3,(H,33,35);1H/b32-18+;/t28-;/m0./s1
InChIKeyZPGLJPQNSJVHDX-LGBDFFHQSA-N
XLogP6.36
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate
CID 11038063
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-(methylcarbamoyl)phenyl]propanoate
CID 155695388
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate
CID 155695350
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 175876902
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium
CID 161408361
tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
CID 164672229
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(methylsulfonylcarbamoyl)phenyl]propanoate
CID 154928822
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
CID 70321691
CID 70321691
methyl (2S)-3-(2-ethenyl-4-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 118347432
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
CID 72767459
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(3-ethenyl-4-methanimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;molecular hydrogen?
The IUPAC name of tert-butyl (2S)-3-(3-ethenyl-4-methanimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;molecular hydrogen (CID 166481979) is tert-butyl (2S)-3-(3-ethenyl-4-methanimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;molecular hydrogen.
What is the SMILES notation for tert-butyl (2S)-3-(3-ethenyl-4-methanimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;molecular hydrogen?
The canonical SMILES for tert-butyl (2S)-3-(3-ethenyl-4-methanimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;molecular hydrogen is [H]/N=C/c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)cc1C=C.[H][H].
What is the InChIKey of tert-butyl (2S)-3-(3-ethenyl-4-methanimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;molecular hydrogen?
The InChIKey is ZPGLJPQNSJVHDX-LGBDFFHQSA-N. The full InChI is InChI=1S/C31H32N2O4.H2/c1-5-21-16-20(14-15-22(21)18-32)17-28(29(34)37-31(2,3)4)33-30(35)36-19-27-25-12-8-6-10-23(25)24-11-7-9-13-26(24)27;/h5-16,18,27-28,32H,1,17,19H2,2-4H3,(H,33,35);1H/b32-18+;/t28-;/m0./s1.
What are the key properties of tert-butyl (2S)-3-(3-ethenyl-4-methanimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;molecular hydrogen?
tert-butyl (2S)-3-(3-ethenyl-4-methanimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;molecular hydrogen has a molecular weight of 498.62 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(3-ethenyl-4-methanimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;molecular hydrogen is sourced from PubChem (CID 166481979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).