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191664-14-9 molecular structure
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(2R)-2-({[(tert-butoxy)carbonyl]amino}methyl)-3-methylbutanoic acid

ChemBase ID: 88265
Molecular Formular: C11H21NO4
Molecular Mass: 231.28874
Monoisotopic Mass: 231.14705816
SMILES and InChIs

SMILES:
N(C[C@H](C(=O)O)C(C)C)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NC[C@H](C(=O)O)C(C)C
InChI:
InChI=1S/C11H21NO4/c1-7(2)8(9(13)14)6-12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKey:
IGJIQZVMCRTQQX-QMMMGPOBSA-N

Cite this record

CBID:88265 http://www.chembase.cn/molecule-88265.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-({[(tert-butoxy)carbonyl]amino}methyl)-3-methylbutanoic acid
IUPAC Traditional name
(2R)-2-{[(tert-butoxycarbonyl)amino]methyl}-3-methylbutanoic acid
Synonyms
(R)-2-(((tert-Butoxycarbonyl)amino)methyl)-3-methylbutanoic acid
(R)-N-Boc-2-isopropyl-β-alanine
(R)-2-[(Boc-amino)methyl]-3-methylbutyric acid
(2S)-2-{[(tert-Butoxycarbonyl)amino]methyl}-3-methylbutyric acid
(2S)-2-{[(tert-Butoxycarbonyl)amino]methyl}-3-methylbutanoic acid
(2R)-2-([(TERT-BUTOXYCARBONYL)AMINO]METHYL)-3-METHYLBUTANOIC ACID
(R)-(N)-Boc-2-异丙基-β-丙氨酸
(R)-2-[(Boc-氨基)甲基]-3-甲基丁酸
CAS Number
191664-14-9
210346-16-0
MDL Number
MFCD07372880
MFCD07372879
PubChem SID
162075245
PubChem CID
44119515

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6046257  H Acceptors
H Donor LogD (pH = 5.5) 0.909825 
LogD (pH = 7.4) -0.86633974  Log P 1.8562086 
Molar Refractivity 59.2999 cm3 Polarizability 23.466265 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
121-126 °C expand Show data source
Optical Rotation
[α]22/D -3.0°, c = 0.5 in methanol expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C11H21NO4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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