tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[4-methoxy-3-(methylcarbamoyl)phenyl]butanoate

C33H38N2O6 — CID 155695472

IUPACtert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[4-methoxy-3-(methylcarbamoyl)phenyl]butanoate
SMILESCNC(=O)c1cc(CCC(C(=O)OC(C)(C)C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)ccc1OC
InChIInChI=1S/C33H38N2O6/c1-33(2,3)41-31(37)28(17-15-21-16-18-29(39-6)26(19-21)30(36)34-4)35(5)32(38)40-20-27-24-13-9-7-11-22(24)23-12-8-10-14-25(23)27/h7-14,16,18-19,27-28H,15,17,20H2,1-6H3,(H,34,36)
InChIKeyBSIGEZANIRAPEG-UHFFFAOYSA-N
MW558.68 g/mol
LogP5.58
Rot. Bonds9

About tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[4-methoxy-3-(methylcarbamoyl)phenyl]butanoate

tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[4-methoxy-3-(methylcarbamoyl)phenyl]butanoate (PubChem CID 155695472) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[4-methoxy-3-(methylcarbamoyl)phenyl]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[4-methoxy-3-(methylcarbamoyl)phenyl]butanoate
PubChem CID155695472
Molecular FormulaC33H38N2O6
Molecular Weight558.68 g/mol
Exact Mass558.27
IUPAC Nametert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[4-methoxy-3-(methylcarbamoyl)phenyl]butanoate
SMILESCNC(=O)c1cc(CCC(C(=O)OC(C)(C)C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)ccc1OC
InChIInChI=1S/C33H38N2O6/c1-33(2,3)41-31(37)28(17-15-21-16-18-29(39-6)26(19-21)30(36)34-4)35(5)32(38)40-20-27-24-13-9-7-11-22(24)23-12-8-10-14-25(23)27/h7-14,16,18-19,27-28H,15,17,20H2,1-6H3,(H,34,36)
InChIKeyBSIGEZANIRAPEG-UHFFFAOYSA-N
XLogP5.58
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-(methylcarbamoyl)phenyl]propanoate
CID 155695388
tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate
CID 155695331
(4R)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 172915965
1-O-tert-butyl 5-O-(1,3-dioxoisoindol-2-yl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanedioate;tert-butyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-(3-methoxyphenyl)butanoate
CID 165082780
tert-butyl 4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate
CID 175492314
tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate
CID 155695392
tert-butyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoate
CID 155695182
(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxo-5-(2-phenylpropan-2-yloxy)pentanoic acid
CID 176636844
tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 162703992
tert-butyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(4-methylphenyl)propanoate
CID 155135625
1-O-tert-butyl 5-O-(1,3-dioxoisoindol-2-yl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanedioate;(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 165063178
methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate
CID 54267401

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[4-methoxy-3-(methylcarbamoyl)phenyl]butanoate?
The IUPAC name of tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[4-methoxy-3-(methylcarbamoyl)phenyl]butanoate (CID 155695472) is tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[4-methoxy-3-(methylcarbamoyl)phenyl]butanoate.
What is the SMILES notation for tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[4-methoxy-3-(methylcarbamoyl)phenyl]butanoate?
The canonical SMILES for tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[4-methoxy-3-(methylcarbamoyl)phenyl]butanoate is CNC(=O)c1cc(CCC(C(=O)OC(C)(C)C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)ccc1OC.
What is the InChIKey of tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[4-methoxy-3-(methylcarbamoyl)phenyl]butanoate?
The InChIKey is BSIGEZANIRAPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-33(2,3)41-31(37)28(17-15-21-16-18-29(39-6)26(19-21)30(36)34-4)35(5)32(38)40-20-27-24-13-9-7-11-22(24)23-12-8-10-14-25(23)27/h7-14,16,18-19,27-28H,15,17,20H2,1-6H3,(H,34,36).
What are the key properties of tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[4-methoxy-3-(methylcarbamoyl)phenyl]butanoate?
tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[4-methoxy-3-(methylcarbamoyl)phenyl]butanoate has a molecular weight of 558.68 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[4-methoxy-3-(methylcarbamoyl)phenyl]butanoate is sourced from PubChem (CID 155695472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).