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67098-56-0 molecular structure
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3-{[(tert-butoxy)carbonyl]amino}-2-phenylpropanoic acid

ChemBase ID: 268827
Molecular Formular: C14H19NO4
Molecular Mass: 265.30496
Monoisotopic Mass: 265.13140809
SMILES and InChIs

SMILES:
C(C(=O)O)(CNC(=O)OC(C)(C)C)c1ccccc1
Canonical SMILES:
O=C(OC(C)(C)C)NCC(c1ccccc1)C(=O)O
InChI:
InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-9-11(12(16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)
InChIKey:
PZRXRMWHLUUHFB-UHFFFAOYSA-N

Cite this record

CBID:268827 http://www.chembase.cn/molecule-268827.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(tert-butoxy)carbonyl]amino}-2-phenylpropanoic acid
IUPAC Traditional name
3-[(tert-butoxycarbonyl)amino]-2-phenylpropanoic acid
Synonyms
3-{[(tert-butoxy)carbonyl]amino}-2-phenylpropanoic acid
3-((tert-Butoxycarbonyl)amino)-2-phenylpropanoic acid
CAS Number
67098-56-0
MDL Number
MFCD03003692
PubChem SID
164324737
PubChem CID
2755992

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2755992 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.388232  H Acceptors
H Donor LogD (pH = 5.5) 1.1159734 
LogD (pH = 7.4) -0.6386214  Log P 2.2584248 
Molar Refractivity 70.2453 cm3 Polarizability 27.497082 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
144 - 146°C expand Show data source
Hydrophobicity(logP)
2.312 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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