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(2S)-2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)-3-methylpentanoic acid
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ChemBase ID:
210166
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Molecular Formular:
C22H37N3O6
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Molecular Mass:
439.54568
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Monoisotopic Mass:
439.26823592
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SMILES and InChIs
SMILES:
N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)C(CC)C)CC2)CCC1
Canonical SMILES:
CCC([C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C
InChI:
InChI=1S/C22H37N3O6/c1-6-14(2)17(20(28)29)23-18(26)15-9-12-24(13-10-15)19(27)16-8-7-11-25(16)21(30)31-22(3,4)5/h14-17H,6-13H2,1-5H3,(H,23,26)(H,28,29)/t14?,16-,17-/m0/s1
InChIKey:
ZSXAUMNXPAXHRB-HGVHAKBWSA-N
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Cite this record
CBID:210166 http://www.chembase.cn/molecule-210166.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)-3-methylpentanoic acid
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IUPAC Traditional name
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(2S)-2-({1-[(2S)-1-(tert-butoxycarbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)-3-methylpentanoic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.9368992
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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0.124925114
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LogD (pH = 7.4)
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-1.4990427
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Log P
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1.6951168
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Molar Refractivity
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113.9509 cm3
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Polarizability
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44.72463 Å3
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Polar Surface Area
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116.25 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent