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(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-[(triphenylmethyl)carbamoyl]butanoic acid
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ChemBase ID:
152640
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Molecular Formular:
C29H32N2O5
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Molecular Mass:
488.57478
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Monoisotopic Mass:
488.23112213
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SMILES and InChIs
SMILES:
CC(C)(C)OC(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
Canonical SMILES:
O=C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C29H32N2O5/c1-28(2,3)36-27(35)30-24(26(33)34)19-20-25(32)31-29(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24H,19-20H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)/t24-/m0/s1
InChIKey:
YEXNCDUSVVLUFM-DEOSSOPVSA-N
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Cite this record
CBID:152640 http://www.chembase.cn/molecule-152640.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-[(triphenylmethyl)carbamoyl]butanoic acid
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IUPAC Traditional name
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(2S)-2-[(tert-butoxycarbonyl)amino]-4-(triphenylmethylcarbamoyl)butanoic acid
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Synonyms
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Nα-Boc-Nδ-trityl-L-glutamine
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Boc-Gln(Trt)-OH
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Boc-Gln(Trt)-OH
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Nα-Boc-Nδ-三苯甲基-L-谷氨酰胺
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CAS Number
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MDL Number
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Beilstein Number
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PubChem SID
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PubChem CID
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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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3.7473974
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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3.3809097
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LogD (pH = 7.4)
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1.8481678
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Log P
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5.133924
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Molar Refractivity
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137.9298 cm3
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Polarizability
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53.379734 Å3
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Polar Surface Area
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104.73 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent