Home > Compound List > Compound details
208522-16-1 molecular structure
click picture or here to close

(2S)-2-{[(tert-butoxy)carbonyl]amino}hex-5-ynoic acid

ChemBase ID: 140609
Molecular Formular: C11H17NO4
Molecular Mass: 227.25698
Monoisotopic Mass: 227.11575803
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](CCC#C)C(=O)O
Canonical SMILES:
C#CCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C11H17NO4/c1-5-6-7-8(9(13)14)12-10(15)16-11(2,3)4/h1,8H,6-7H2,2-4H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKey:
DPHIBCOGEUVKGB-QMMMGPOBSA-N

Cite this record

CBID:140609 http://www.chembase.cn/molecule-140609.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}hex-5-ynoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]hex-5-ynoic acid
Synonyms
Boc-Hpg-OH
Boc-L-homopropargyl-Gly-OH
Boc-L-homopropargylglycine
(S)-2-(Boc-amino)-5-hexynoic acid
Boc-L-高炔丙基-Gly-OH
Boc-L-高炔丙基甘氨酸
(S)-2-(Boc-氨基)-5-己炔酸
CAS Number
208522-16-1
MDL Number
MFCD11052897
Beilstein Number
10547756
PubChem SID
162234851
PubChem CID
22942061

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
714240 external link Add to cart Please log in.
Data Source Data ID
PubChem 22942061 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9452987  H Acceptors
H Donor LogD (pH = 5.5) -0.044174317 
LogD (pH = 7.4) -1.671709  Log P 1.517891 
Molar Refractivity 57.5579 cm3 Polarizability 22.386127 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 -80.0±2.0°, c = 1 in DMF expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
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, Gloves expand Show data source
Purity
≥96% (HPLC) expand Show data source
Compostion
carbon, 57.0-59.3% expand Show data source
nitrogen, 5.9-6.4% expand Show data source
Empirical Formula (Hill Notation)
C11H17NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 714240 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle