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261165-06-4 molecular structure
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(3S)-3-(4-bromophenyl)-3-{[(tert-butoxy)carbonyl]amino}propanoic acid

ChemBase ID: 141832
Molecular Formular: C14H18BrNO4
Molecular Mass: 344.20102
Monoisotopic Mass: 343.04192006
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1ccc(cc1)Br
Canonical SMILES:
OC(=O)C[C@@H](c1ccc(cc1)Br)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKey:
ZAMLGGRVTAXBHI-NSHDSACASA-N

Cite this record

CBID:141832 http://www.chembase.cn/molecule-141832.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-(4-bromophenyl)-3-{[(tert-butoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(3S)-3-(4-bromophenyl)-3-[(tert-butoxycarbonyl)amino]propanoic acid
Synonyms
(S)-3-(Boc-amino)-3-(4-bromophenyl)propionic acid
Boc-4-bromo-D-β-phenylalanine
(S)-Boc-4-bromo-β-Phe-OH
BOC-(S)-3-AMINO-3-(4-BROMO-PHENYL)-PROPIONIC ACID
(S)-3-(Boc-氨基)-3-(4-溴苯基)丙酸
Boc-4-溴-D-β-苯丙氨酸
(S)-Boc-4-溴-β-Phe-OH
CAS Number
261165-06-4
MDL Number
MFCD03419292
PubChem SID
24889801
162236066
PubChem CID
2734491

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734491 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6828852  H Acceptors
H Donor LogD (pH = 5.5) 1.319287 
LogD (pH = 7.4) -0.17766076  Log P 3.1346273 
Molar Refractivity 77.4814 cm3 Polarizability 30.380821 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)
Optical Rotation
[α]/D -46.0±2.0°, c = 1 in ethanol 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
Purity
≥98.0% (HPLC) expand Show data source
98% expand Show data source
Linear Formula
BrC6H4CH[NHCO2C(CH3)3]CH2CO2H expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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