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62234-40-6 molecular structure
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(2S)-4-amino-2-{[(benzyloxy)carbonyl]amino}butanoic acid

ChemBase ID: 152700
Molecular Formular: C12H16N2O4
Molecular Mass: 252.26644
Monoisotopic Mass: 252.111007
SMILES and InChIs

SMILES:
c1ccc(cc1)COC(=O)N[C@@H](CCN)C(=O)O
Canonical SMILES:
NCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1
InChI:
InChI=1S/C12H16N2O4/c13-7-6-10(11(15)16)14-12(17)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKey:
KXMSCBRTBLPGIN-JTQLQIEISA-N

Cite this record

CBID:152700 http://www.chembase.cn/molecule-152700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-4-amino-2-{[(benzyloxy)carbonyl]amino}butanoic acid
IUPAC Traditional name
(2S)-4-amino-2-{[(benzyloxy)carbonyl]amino}butanoic acid
Synonyms
Z-Dbu-OH
Nα-Z-L-2,4-diaminobutyric acid
Z-Dab-OH
N-α-苄氧羰基-L-2,4-二氨基丁酸
CAS Number
62234-40-6
MDL Number
MFCD00077904
Beilstein Number
2288043
PubChem SID
24890254
162246843
PubChem CID
7018863

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
96083 external link Add to cart Please log in.
Data Source Data ID
PubChem 7018863 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5178242  H Acceptors
H Donor LogD (pH = 5.5) -1.7762268 
LogD (pH = 7.4) -1.7742691  Log P -1.773287 
Molar Refractivity 64.2439 cm3 Polarizability 25.360088 Å3
Polar Surface Area 101.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
194-196 °C expand Show data source
Optical Rotation
[α]20/D -9.5±0.5°, c = 1% in H2O 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% (sum of enantiomers, TLC) expand Show data source
Empirical Formula (Hill Notation)
C12H16N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 96083 external link
Other Notes
Mono-protected derivative of L-2,4-diaminobutyric acid; used e.g. for the synthesis of α-amino-γ-guanidino butyric acid1,2; synthesis of an analog of virginiamycin3
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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