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112695-98-4 molecular structure
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(2R)-2-{[(tert-butoxy)carbonyl]amino}-4,4-dimethylpentanoic acid

ChemBase ID: 38555
Molecular Formular: C12H23NO4
Molecular Mass: 245.31532
Monoisotopic Mass: 245.16270822
SMILES and InChIs

SMILES:
[C@@H](CC(C)(C)C)(C(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H](C(=O)O)CC(C)(C)C
InChI:
InChI=1S/C12H23NO4/c1-11(2,3)7-8(9(14)15)13-10(16)17-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)/t8-/m1/s1
InChIKey:
PUQVQDMFCAGQQB-MRVPVSSYSA-N

Cite this record

CBID:38555 http://www.chembase.cn/molecule-38555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(tert-butoxy)carbonyl]amino}-4,4-dimethylpentanoic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]-4,4-dimethylpentanoic acid
Synonyms
Boc-beta-t-butyl-D-alanine
CAS Number
112695-98-4
MDL Number
MFCD00798621
PubChem SID
161001862
PubChem CID
7021114

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
041444 external link Add to cart Please log in.
Data Source Data ID
PubChem 7021114 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2519045  H Acceptors
H Donor LogD (pH = 5.5) 1.1978521 
LogD (pH = 7.4) -0.52993435  Log P 2.4675434 
Molar Refractivity 63.519 cm3 Polarizability 25.295286 Å3
Polar Surface Area 75.63 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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