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676348-90-6 molecular structure
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3-{[(tert-butoxy)carbonyl]amino}heptanoic acid

ChemBase ID: 813366
Molecular Formular: C12H23NO4
Molecular Mass: 245.31532
Monoisotopic Mass: 245.16270822
SMILES and InChIs

SMILES:
C(=O)(CC(CCCC)NC(=O)OC(C)(C)C)O
Canonical SMILES:
CCCCC(NC(=O)OC(C)(C)C)CC(=O)O
InChI:
InChI=1S/C12H23NO4/c1-5-6-7-9(8-10(14)15)13-11(16)17-12(2,3)4/h9H,5-8H2,1-4H3,(H,13,16)(H,14,15)
InChIKey:
KVAFMJHZXSBEFB-UHFFFAOYSA-N

Cite this record

CBID:813366 http://www.chembase.cn/molecule-813366.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(tert-butoxy)carbonyl]amino}heptanoic acid
IUPAC Traditional name
3-[(tert-butoxycarbonyl)amino]heptanoic acid
Synonyms
3-TERT-BUTOXYCARBONYLAMINO-HEPTANOIC ACID
CAS Number
676348-90-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34816 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34816 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.70649  H Acceptors
H Donor LogD (pH = 5.5) 1.5523707 
LogD (pH = 7.4) -0.2253742  Log P 2.4098694 
Molar Refractivity 63.7206 cm3 Polarizability 25.295286 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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