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7536-58-5 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[(2-phenylacetyl)oxy]propanoic acid hydrate

ChemBase ID: 295735
Molecular Formular: C16H23NO7
Molecular Mass: 341.35632
Monoisotopic Mass: 341.14745208
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](COC(=O)Cc1ccccc1)C(=O)O.O
Canonical SMILES:
O=C(Cc1ccccc1)OC[C@@H](C(=O)O)NC(=O)OC(C)(C)C.O
InChI:
InChI=1S/C16H21NO6.H2O/c1-16(2,3)23-15(21)17-12(14(19)20)10-22-13(18)9-11-7-5-4-6-8-11;/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20);1H2/t12-;/m0./s1
InChIKey:
ZCLZSMDGLGXQDR-YDALLXLXSA-N

Cite this record

CBID:295735 http://www.chembase.cn/molecule-295735.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-[(2-phenylacetyl)oxy]propanoic acid hydrate
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-[(2-phenylacetyl)oxy]propanoic acid hydrate
Synonyms
Boc-Asp(OBzl)-OH
N-tert-Butoxycarbonyl-L-aspartic acid 4-benzyl ester
N-Boc-L-aspartic acid 4-benzyl ester
N-Boc-L-天冬氨酸-4-苄酯
CAS Number
7536-58-5
EC Number
231-406-8
MDL Number
MFCD00065564
PubChem SID
180681266
PubChem CID
73995063

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 73995063 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7531466  H Acceptors
H Donor LogD (pH = 5.5) 0.3944836 
LogD (pH = 7.4) -1.1413332  Log P 2.1419413 
Molar Refractivity 80.7874 cm3 Polarizability 32.00902 Å3
Polar Surface Area 101.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110-112°C expand Show data source
TSCA Listed
expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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