Home > Compound List > Compound details
270263-06-4 molecular structure
click picture or here to close

(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(furan-2-yl)butanoic acid

ChemBase ID: 39331
Molecular Formular: C13H19NO5
Molecular Mass: 269.29366
Monoisotopic Mass: 269.12632271
SMILES and InChIs

SMILES:
C([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)c1occc1
Canonical SMILES:
OC(=O)C[C@H](Cc1ccco1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C13H19NO5/c1-13(2,3)19-12(17)14-9(8-11(15)16)7-10-5-4-6-18-10/h4-6,9H,7-8H2,1-3H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKey:
WFTLLVUGUYBNDJ-VIFPVBQESA-N

Cite this record

CBID:39331 http://www.chembase.cn/molecule-39331.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(furan-2-yl)butanoic acid
IUPAC Traditional name
(3S)-3-[(tert-butoxycarbonyl)amino]-4-(furan-2-yl)butanoic acid
Synonyms
Boc-(S)-3-amino-4-(2-furyl)-butyric acid
CAS Number
270263-06-4
MDL Number
MFCD01861090
PubChem SID
161002638
PubChem CID
2761694

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
042240 external link Add to cart Please log in.
Data Source Data ID
PubChem 2761694 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5790925  H Acceptors
H Donor LogD (pH = 5.5) 0.5170333 
LogD (pH = 7.4) -1.2578845  Log P 1.4860811 
Molar Refractivity 67.1149 cm3 Polarizability 26.281742 Å3
Polar Surface Area 88.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

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