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55260-24-7 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-[(9H-xanthen-9-yl)carbamoyl]butanoic acid

ChemBase ID: 131044
Molecular Formular: C23H26N2O6
Molecular Mass: 426.46234
Monoisotopic Mass: 426.17908656
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](CCC(=O)NC1c2ccccc2Oc2c1cccc2)C(=O)O
Canonical SMILES:
O=C(NC1c2ccccc2Oc2c1cccc2)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C23H26N2O6/c1-23(2,3)31-22(29)24-16(21(27)28)12-13-19(26)25-20-14-8-4-6-10-17(14)30-18-11-7-5-9-15(18)20/h4-11,16,20H,12-13H2,1-3H3,(H,24,29)(H,25,26)(H,27,28)/t16-/m0/s1
InChIKey:
HOIIDGIJEPOSLL-INIZCTEOSA-N

Cite this record

CBID:131044 http://www.chembase.cn/molecule-131044.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-[(9H-xanthen-9-yl)carbamoyl]butanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-4-[(9H-xanthen-9-yl)carbamoyl]butanoic acid
Synonyms
Nα-Boc-Nδ-(9-xanthenyl)-L-glutamine
Boc-Gln(Xan)-OH
Nα-Boc-Nδ-(9-氧杂蒽基)-L-谷氨酰胺
CAS Number
55260-24-7
MDL Number
MFCD00066158
Beilstein Number
5176929
PubChem SID
24849435
162225322
PubChem CID
15884508

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15884508 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4087577  H Acceptors
H Donor LogD (pH = 5.5) 0.9335117 
LogD (pH = 7.4) -0.3879674  Log P 3.0127234 
Molar Refractivity 111.9578 cm3 Polarizability 43.83787 Å3
Polar Surface Area 113.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~150 °C (dec.) expand Show data source
Optical Rotation
[α]20/D -3.0±0.5°, c = 2% in methanol expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (sum of enantiomers, TLC) expand Show data source
Grade
purum expand Show data source
Impurities
~3% ethyl acetate expand Show data source
Empirical Formula (Hill Notation)
C23H26N2O6 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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