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270263-03-1 molecular structure
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(3S)-3-{[(tert-butoxy)carbonyl]amino}hex-5-enoic acid

ChemBase ID: 39356
Molecular Formular: C11H19NO4
Molecular Mass: 229.27286
Monoisotopic Mass: 229.13140809
SMILES and InChIs

SMILES:
C(=C)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
C=CC[C@H](NC(=O)OC(C)(C)C)CC(=O)O
InChI:
InChI=1S/C11H19NO4/c1-5-6-8(7-9(13)14)12-10(15)16-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKey:
RFHPQLCVYMBPRF-QMMMGPOBSA-N

Cite this record

CBID:39356 http://www.chembase.cn/molecule-39356.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-{[(tert-butoxy)carbonyl]amino}hex-5-enoic acid
IUPAC Traditional name
(3S)-3-[(tert-butoxycarbonyl)amino]hex-5-enoic acid
Synonyms
Boc-(S)-3-amino-5-hexenoic acid
(S)-3-(Boc-amino)-5-hexenoic acid
Boc-(S)-3-amino-5-hexenoic acid
Boc-(S)-3-氨基-5-己烯酸
(S)-3-(Boc-氨基)-5-己烯酸
CAS Number
270263-03-1
MDL Number
MFCD01861087
Beilstein Number
9127734
PubChem SID
161002663
PubChem CID
2761691

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761691 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6029024  H Acceptors
H Donor LogD (pH = 5.5) 0.7134038 
LogD (pH = 7.4) -1.0626875  Log P 1.6613127 
Molar Refractivity 59.1637 cm3 Polarizability 23.21747 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 +20±1°, c = 1 in ethanol expand Show data source
+20 (c=1 in ethanol) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.5% (HPLC) expand Show data source
95% expand Show data source
98% expand Show data source
Optical Purity
enantiomeric excess: ≥99.0% expand Show data source
Empirical Formula (Hill Notation)
C11H19NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 711950 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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