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

C64H67N3O13 — CID 165082780

IUPAC1-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
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCC(=O)ON1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C.COc1cccc(CC[C@@H](C(=O)OC(C)(C)C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C33H32N2O8.C31H35NO5/c1-33(2,3)42-31(39)27(17-18-28(36)43-35-29(37)24-15-9-10-16-25(24)30(35)38)34(4)32(40)41-19-26-22-13-7-5-11-20(22)21-12-6-8-14-23(21)26;1-31(2,3)37-29(33)28(18-17-21-11-10-12-22(19-21)35-5)32(4)30(34)36-20-27-25-15-8-6-13-23(25)24-14-7-9-16-26(24)27/h5-16,26-27H,17-19H2,1-4H3;6-16,19,27-28H,17-18,20H2,1-5H3/t27-;28-/m00/s1
InChIKeyVJVTXWHIXBNEJR-MWMSGBNZSA-N
MW1086.25 g/mol
LogP11.33
Rot. Bonds16

About 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

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 (PubChem CID 165082780) has the molecular formula C64H67N3O13 and a molecular weight of 1086.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID165082780
Molecular FormulaC64H67N3O13
Molecular Weight1086.25 g/mol
Exact Mass1085.47
IUPAC Name1-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
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCC(=O)ON1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C.COc1cccc(CC[C@@H](C(=O)OC(C)(C)C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C33H32N2O8.C31H35NO5/c1-33(2,3)42-31(39)27(17-18-28(36)43-35-29(37)24-15-9-10-16-25(24)30(35)38)34(4)32(40)41-19-26-22-13-7-5-11-20(22)21-12-6-8-14-23(21)26;1-31(2,3)37-29(33)28(18-17-21-11-10-12-22(19-21)35-5)32(4)30(34)36-20-27-25-15-8-6-13-23(25)24-14-7-9-16-26(24)27/h5-16,26-27H,17-19H2,1-4H3;6-16,19,27-28H,17-18,20H2,1-5H3/t27-;28-/m00/s1
InChIKeyVJVTXWHIXBNEJR-MWMSGBNZSA-N
XLogP11.33
TPSA184.59 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.25
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(4R)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 172915965
tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[4-methoxy-3-(methylcarbamoyl)phenyl]butanoate
CID 155695472
tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate
CID 155695331
tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate
CID 155695392
tert-butyl 4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate
CID 175492314
(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxo-5-(2-phenylpropan-2-yloxy)pentanoic acid
CID 176636844
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate
CID 11038063
tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 162703992
cyclooctyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-phenylbutanoate
CID 146517450
1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 164977524
tert-butyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoate
CID 155695182

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCC(=O)ON1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C.COc1cccc(CC[C@@H](C(=O)OC(C)(C)C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 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?
The InChIKey is VJVTXWHIXBNEJR-MWMSGBNZSA-N. The full InChI is InChI=1S/C33H32N2O8.C31H35NO5/c1-33(2,3)42-31(39)27(17-18-28(36)43-35-29(37)24-15-9-10-16-25(24)30(35)38)34(4)32(40)41-19-26-22-13-7-5-11-20(22)21-12-6-8-14-23(21)26;1-31(2,3)37-29(33)28(18-17-21-11-10-12-22(19-21)35-5)32(4)30(34)36-20-27-25-15-8-6-13-23(25)24-14-7-9-16-26(24)27/h5-16,26-27H,17-19H2,1-4H3;6-16,19,27-28H,17-18,20H2,1-5H3/t27-;28-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 1086.25 g/mol, XLogP of 11.33, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165082780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).