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3744-87-4 molecular structure
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2-{[(tert-butoxy)carbonyl]amino}propanoic acid

ChemBase ID: 69592
Molecular Formular: C8H15NO4
Molecular Mass: 189.209
Monoisotopic Mass: 189.10010797
SMILES and InChIs

SMILES:
C(=O)(C(C)NC(=O)OC(C)(C)C)O
Canonical SMILES:
CC(C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)
InChIKey:
QVHJQCGUWFKTSE-UHFFFAOYSA-N

Cite this record

CBID:69592 http://www.chembase.cn/molecule-69592.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(tert-butoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
2-[(tert-butoxycarbonyl)amino]propanoic acid
Synonyms
Boc-DL-Ala-OH
2-[(tert-butoxycarbonyl)amino]propanoic acid
CAS Number
3744-87-4
3303-84-2
MDL Number
MFCD00063124
PubChem SID
162035318
PubChem CID
268471

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 268471 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9908156  H Acceptors
H Donor LogD (pH = 5.5) -0.6049154 
LogD (pH = 7.4) -2.2509282  Log P 0.91338605 
Molar Refractivity 45.3703 cm3 Polarizability 17.99616 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)
Hydrophobicity(logP)
1.392 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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