tert-butyl (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-morpholin-4-yl-4-oxobutanoate

C28H34N2O6 — CID 162703977

IUPACtert-butyl (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-morpholin-4-yl-4-oxobutanoate
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)OC(C)(C)C)C(=O)N1CCOCC1
InChIInChI=1S/C28H34N2O6/c1-28(2,3)36-25(31)17-24(26(32)30-13-15-34-16-14-30)29(4)27(33)35-18-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-12,23-24H,13-18H2,1-4H3/t24-/m0/s1
InChIKeyULPKSAPYXBWYHG-DEOSSOPVSA-N
MW494.59 g/mol
LogP3.83
Rot. Bonds6

About tert-butyl (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-morpholin-4-yl-4-oxobutanoate

tert-butyl (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-morpholin-4-yl-4-oxobutanoate (PubChem CID 162703977) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is tert-butyl (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-morpholin-4-yl-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-morpholin-4-yl-4-oxobutanoate
PubChem CID162703977
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Nametert-butyl (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-morpholin-4-yl-4-oxobutanoate
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)OC(C)(C)C)C(=O)N1CCOCC1
InChIInChI=1S/C28H34N2O6/c1-28(2,3)36-25(31)17-24(26(32)30-13-15-34-16-14-30)29(4)27(33)35-18-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-12,23-24H,13-18H2,1-4H3/t24-/m0/s1
InChIKeyULPKSAPYXBWYHG-DEOSSOPVSA-N
XLogP3.83
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate
CID 175492314
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-morpholin-4-ylbutanoic acid
CID 146471451
3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-ethylamino]-4-morpholin-4-yl-4-oxobutanoic acid
CID 167170103
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate
CID 168737532
(3S)-3-[[(2S)-2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-(2-phenylethyl)amino]-4-morpholin-4-yl-4-oxobutanoic acid
CID 170692401
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
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoate
CID 168737541
(4R)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 172915965
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]methyl]phenyl]propanoic acid
CID 169025086
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 162703992

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-morpholin-4-yl-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-morpholin-4-yl-4-oxobutanoate (CID 162703977) is tert-butyl (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-morpholin-4-yl-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-morpholin-4-yl-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-morpholin-4-yl-4-oxobutanoate is CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)OC(C)(C)C)C(=O)N1CCOCC1.
What is the InChIKey of tert-butyl (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-morpholin-4-yl-4-oxobutanoate?
The InChIKey is ULPKSAPYXBWYHG-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-28(2,3)36-25(31)17-24(26(32)30-13-15-34-16-14-30)29(4)27(33)35-18-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-12,23-24H,13-18H2,1-4H3/t24-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-morpholin-4-yl-4-oxobutanoate?
tert-butyl (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-morpholin-4-yl-4-oxobutanoate has a molecular weight of 494.59 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-morpholin-4-yl-4-oxobutanoate is sourced from PubChem (CID 162703977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).