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2483-47-8 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-6-formamidohexanoic acid

ChemBase ID: 131331
Molecular Formular: C12H22N2O5
Molecular Mass: 274.31348
Monoisotopic Mass: 274.15287181
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](CCCCNC=O)C(=O)O
Canonical SMILES:
O=CNCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C12H22N2O5/c1-12(2,3)19-11(18)14-9(10(16)17)6-4-5-7-13-8-15/h8-9H,4-7H2,1-3H3,(H,13,15)(H,14,18)(H,16,17)/t9-/m0/s1
InChIKey:
QYCPNUMTVZBTMM-VIFPVBQESA-N

Cite this record

CBID:131331 http://www.chembase.cn/molecule-131331.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-6-formamidohexanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-6-formamidohexanoic acid
Synonyms
Boc-Lys(For)-OH
Nα-Boc-Nε-formyl-L-lysine
Nα-Boc-Nε-甲酰基-L-赖氨酸
CAS Number
2483-47-8
EC Number
219-619-4
MDL Number
MFCD00037361
Beilstein Number
5437289
PubChem SID
162225609
24849531
PubChem CID
1581890

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1581890 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.99423  H Acceptors
H Donor LogD (pH = 5.5) -0.9634042 
LogD (pH = 7.4) -2.6107457  Log P 0.5516333 
Molar Refractivity 67.6358 cm3 Polarizability 26.589891 Å3
Polar Surface Area 104.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
125-128 °C expand Show data source
Optical Rotation
[α]20/D -4.0±0.5°, c = 1% in methanol 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
≥99.0% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C12H22N2O5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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