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190897-47-3 molecular structure
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(2S)-3-{[(tert-butoxy)carbonyl]amino}-2-methylpropanoic acid

ChemBase ID: 151565
Molecular Formular: C9H17NO4
Molecular Mass: 203.23558
Monoisotopic Mass: 203.11575803
SMILES and InChIs

SMILES:
C[C@@H](CNC(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
C[C@H](C(=O)O)CNC(=O)OC(C)(C)C
InChI:
InChI=1S/C9H17NO4/c1-6(7(11)12)5-10-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m0/s1
InChIKey:
GDQRNRYMFXDGMS-LURJTMIESA-N

Cite this record

CBID:151565 http://www.chembase.cn/molecule-151565.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-{[(tert-butoxy)carbonyl]amino}-2-methylpropanoic acid
IUPAC Traditional name
(2S)-3-[(tert-butoxycarbonyl)amino]-2-methylpropanoic acid
Synonyms
(S)-Boc-β2-Homoala-OH
(S)-3-(Boc-amino)-2-methylpropionic acid
(S)-3-(BOC-AMINO)-2-METHYLPROPIONIC ACID
(S)-Boc-β2-高丙氨酸
(S)-3-(Boc-氨基)-2-甲基丙酸
CAS Number
190897-47-3
158851-30-0
MDL Number
MFCD04040045
Beilstein Number
8037279
PubChem SID
162245718
24864887
PubChem CID
12042484

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12042484 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.48131  H Acceptors
H Donor LogD (pH = 5.5) 0.06754203 
LogD (pH = 7.4) -1.6994121  Log P 1.1246208 
Molar Refractivity 50.1503 cm3 Polarizability 19.816086 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
88 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +12±2°, c = 1% in DMF 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
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (TLC) expand Show data source
98% expand Show data source
Linear Formula
(CH3)3CO2CNHCH2CH(CH3)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 40195 external link
Other Notes
Building block for alternating β2 /β3 oligopeptides.1,2
Packaging
500 mg in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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