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65420-40-8 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[(9H-xanthen-9-yl)carbamoyl]propanoic acid

ChemBase ID: 38411
Molecular Formular: C22H24N2O6
Molecular Mass: 412.43576
Monoisotopic Mass: 412.1634365
SMILES and InChIs

SMILES:
N(C(=O)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C1c2c(Oc3c1cccc3)cccc2
Canonical SMILES:
O=C(NC1c2ccccc2Oc2c1cccc2)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C22H24N2O6/c1-22(2,3)30-21(28)23-15(20(26)27)12-18(25)24-19-13-8-4-6-10-16(13)29-17-11-7-5-9-14(17)19/h4-11,15,19H,12H2,1-3H3,(H,23,28)(H,24,25)(H,26,27)/t15-/m0/s1
InChIKey:
YMGDQLXBNMRJMR-HNNXBMFYSA-N

Cite this record

CBID:38411 http://www.chembase.cn/molecule-38411.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[(9H-xanthen-9-yl)carbamoyl]propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-[(9H-xanthen-9-yl)carbamoyl]propanoic acid
Synonyms
Boc-Asn(Xan)-OH
Nα-t-Boc-Nγ-Xanthyl-L-asparagine
Nα-Boc-Nγ-(9-xanthenyl)-L-asparagine
Nα-Boc-Nβ-xanthenyl-L-asparagine
N-Boc-N'-xanthyl-L-asparagine
N-Alpha-t-Boc-N-beta-xanthyl-L-asparagine
Nα-Boc-Nγ-xanthyl-L-asparagine
Boc-Asn(Xan)-OH
Nα-t-Boc-Nγ-占吨基-L-天门冬酰胺
Nα-叔丁氧羰基-Nγ-(氧蒽基)-L-天门冬酰胺
Nα-Boc-Nβ-占吨基-L-天门冬酰胺
Nα-Boc-Nγ-(9-氧杂蒽基)-L-天冬酰胺
Nα-Boc-Nγ-呫吨基-L-天冬酰胺
CAS Number
65420-40-8
MDL Number
MFCD00066157
Beilstein Number
5172403
PubChem SID
161001718
24849424
PubChem CID
7017974

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7194188  LogD (pH = 7.4) -0.655311 
Log P 2.7240622  Molar Refractivity 107.2028 cm3
Polarizability 42.00415 Å3 Polar Surface Area 113.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.486507 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~176 °C (dec.) expand Show data source
177.5-181.5 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +3°, c = 1 in acetone expand Show data source
[α]20/D +9.2±0.5°, c = 1% in methanol expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Purity
≥98.0% (sum of enantiomers, TLC) expand Show data source
95+% expand Show data source
96% expand Show data source
Empirical Formula (Hill Notation)
C22H24N2O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 533149 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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