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284493-59-0 molecular structure
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3-{[(tert-butoxy)carbonyl]amino}-3-(3-fluorophenyl)propanoic acid

ChemBase ID: 42157
Molecular Formular: C14H18FNO4
Molecular Mass: 283.2954232
Monoisotopic Mass: 283.12198628
SMILES and InChIs

SMILES:
C(=O)(NC(CC(=O)O)c1cc(F)ccc1)OC(C)(C)C
Canonical SMILES:
OC(=O)CC(c1cccc(c1)F)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKey:
IQPQPXUDXQDVMK-UHFFFAOYSA-N

Cite this record

CBID:42157 http://www.chembase.cn/molecule-42157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(tert-butoxy)carbonyl]amino}-3-(3-fluorophenyl)propanoic acid
IUPAC Traditional name
3-[(tert-butoxycarbonyl)amino]-3-(3-fluorophenyl)propanoic acid
Synonyms
3-[(tert-Butoxycarbonyl)amino]-3-(3-fluorophenyl)propanoic acid
3-(tert-Butoxycarbonylamino)-3-(3-fluorophenyl)propionic acid
3-(Boc-amino)-3-(3-fluorophenyl)propionic acid
3-(Boc-氨基)-3-(3-氟苯基)丙酸
CAS Number
284493-59-0
EC Number
000-000-0
MDL Number
MFCD02090701
PubChem SID
162046920
PubChem CID
2783065

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2658367  H Acceptors
H Donor LogD (pH = 5.5) 1.2519898 
LogD (pH = 7.4) -0.4790231  Log P 2.5085766 
Molar Refractivity 70.075 cm3 Polarizability 27.236969 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
120 - 121 °C expand Show data source
120-121°C expand Show data source
124-126°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
>95% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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