tert-butyl (2S)-5-[2-(fluoromethyl)-4-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C22H33FN2O5 — CID 155655099

IUPACtert-butyl (2S)-5-[2-(fluoromethyl)-4-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCc1ccc(NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(CF)c1
InChIInChI=1S/C22H33FN2O5/c1-14-8-9-16(15(12-14)13-23)24-18(26)11-10-17(19(27)29-21(2,3)4)25-20(28)30-22(5,6)7/h8-9,12,17H,10-11,13H2,1-7H3,(H,24,26)(H,25,28)/t17-/m0/s1
InChIKeyBCXBTWVNMLJIRX-KRWDZBQOSA-N
MW424.51 g/mol
LogP4.42
Rot. Bonds7

About tert-butyl (2S)-5-[2-(fluoromethyl)-4-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

tert-butyl (2S)-5-[2-(fluoromethyl)-4-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 155655099) has the molecular formula C22H33FN2O5 and a molecular weight of 424.51 g/mol. Its IUPAC name is tert-butyl (2S)-5-[2-(fluoromethyl)-4-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-5-[2-(fluoromethyl)-4-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID155655099
Molecular FormulaC22H33FN2O5
Molecular Weight424.51 g/mol
Exact Mass424.24
IUPAC Nametert-butyl (2S)-5-[2-(fluoromethyl)-4-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCc1ccc(NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(CF)c1
InChIInChI=1S/C22H33FN2O5/c1-14-8-9-16(15(12-14)13-23)24-18(26)11-10-17(19(27)29-21(2,3)4)25-20(28)30-22(5,6)7/h8-9,12,17H,10-11,13H2,1-7H3,(H,24,26)(H,25,28)/t17-/m0/s1
InChIKeyBCXBTWVNMLJIRX-KRWDZBQOSA-N
XLogP4.42
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-5-[2-(fluoromethyl)-4-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate with MolForge

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Related Compounds

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-(morpholin-4-ylmethyl)anilino]-5-oxopentanoate
CID 131972980
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
methyl (2R)-5-[2-(methylamino)-5-nitroanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166530143
tert-butyl N-[(2S)-1-(2-fluoro-4-methylanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 142974608
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
methyl (2S)-5-(3-hydroxyanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10617971
(2S)-3-(2-fluoro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71445700
5-O-(4-acetamidophenyl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 59903928
(2R)-3-(2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013229
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate
CID 100981195
(2S)-5-(4-aminoanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 67887229

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-[2-(fluoromethyl)-4-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of tert-butyl (2S)-5-[2-(fluoromethyl)-4-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 155655099) is tert-butyl (2S)-5-[2-(fluoromethyl)-4-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (2S)-5-[2-(fluoromethyl)-4-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (2S)-5-[2-(fluoromethyl)-4-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is Cc1ccc(NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(CF)c1.
What is the InChIKey of tert-butyl (2S)-5-[2-(fluoromethyl)-4-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is BCXBTWVNMLJIRX-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H33FN2O5/c1-14-8-9-16(15(12-14)13-23)24-18(26)11-10-17(19(27)29-21(2,3)4)25-20(28)30-22(5,6)7/h8-9,12,17H,10-11,13H2,1-7H3,(H,24,26)(H,25,28)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-5-[2-(fluoromethyl)-4-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
tert-butyl (2S)-5-[2-(fluoromethyl)-4-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 424.51 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-[2-(fluoromethyl)-4-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 155655099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).