tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-(methylcarbamoyl)phenyl]propanoate

C31H34N2O6 — CID 155695388

IUPACtert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-(methylcarbamoyl)phenyl]propanoate
SMILESCNC(=O)c1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)ccc1OC
InChIInChI=1S/C31H34N2O6/c1-31(2,3)39-29(35)26(17-19-14-15-27(37-5)24(16-19)28(34)32-4)33-30(36)38-18-25-22-12-8-6-10-20(22)21-11-7-9-13-23(21)25/h6-16,25-26H,17-18H2,1-5H3,(H,32,34)(H,33,36)
InChIKeyXFWSXEDHGLLWHI-UHFFFAOYSA-N
MW530.62 g/mol
LogP4.85
Rot. Bonds8

About tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-(methylcarbamoyl)phenyl]propanoate

tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-(methylcarbamoyl)phenyl]propanoate (PubChem CID 155695388) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-(methylcarbamoyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-(methylcarbamoyl)phenyl]propanoate
PubChem CID155695388
Molecular FormulaC31H34N2O6
Molecular Weight530.62 g/mol
Exact Mass530.24
IUPAC Nametert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-(methylcarbamoyl)phenyl]propanoate
SMILESCNC(=O)c1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)ccc1OC
InChIInChI=1S/C31H34N2O6/c1-31(2,3)39-29(35)26(17-19-14-15-27(37-5)24(16-19)28(34)32-4)33-30(36)38-18-25-22-12-8-6-10-20(22)21-11-7-9-13-23(21)25/h6-16,25-26H,17-18H2,1-5H3,(H,32,34)(H,33,36)
InChIKeyXFWSXEDHGLLWHI-UHFFFAOYSA-N
XLogP4.85
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(methylsulfonylcarbamoyl)phenyl]propanoate
CID 154928822
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate
CID 11038063
tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[4-methoxy-3-(methylcarbamoyl)phenyl]butanoate
CID 155695472
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate
CID 155695350
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium
CID 161408361
(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)-3-(3-ethenyl-4-methanimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;molecular hydrogen
CID 166481979
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87298150
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 172894185
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
CID 70321691
CID 70321691
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 172894149

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-(methylcarbamoyl)phenyl]propanoate?
The IUPAC name of tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-(methylcarbamoyl)phenyl]propanoate (CID 155695388) is tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-(methylcarbamoyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-(methylcarbamoyl)phenyl]propanoate?
The canonical SMILES for tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-(methylcarbamoyl)phenyl]propanoate is CNC(=O)c1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)ccc1OC.
What is the InChIKey of tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-(methylcarbamoyl)phenyl]propanoate?
The InChIKey is XFWSXEDHGLLWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-31(2,3)39-29(35)26(17-19-14-15-27(37-5)24(16-19)28(34)32-4)33-30(36)38-18-25-22-12-8-6-10-20(22)21-11-7-9-13-23(21)25/h6-16,25-26H,17-18H2,1-5H3,(H,32,34)(H,33,36).
What are the key properties of tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-(methylcarbamoyl)phenyl]propanoate?
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-(methylcarbamoyl)phenyl]propanoate has a molecular weight of 530.62 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-(methylcarbamoyl)phenyl]propanoate is sourced from PubChem (CID 155695388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).