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851653-36-6 molecular structure
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2-{[(tert-butoxy)carbonyl]amino}-4-(methylamino)butanoic acid

ChemBase ID: 298149
Molecular Formular: C10H20N2O4
Molecular Mass: 232.2768
Monoisotopic Mass: 232.14230713
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)NC(CCNC)C(=O)O
Canonical SMILES:
CNCCC(C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C10H20N2O4/c1-10(2,3)16-9(15)12-7(8(13)14)5-6-11-4/h7,11H,5-6H2,1-4H3,(H,12,15)(H,13,14)
InChIKey:
KXQPIMFUKIWMJC-UHFFFAOYSA-N

Cite this record

CBID:298149 http://www.chembase.cn/molecule-298149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(tert-butoxy)carbonyl]amino}-4-(methylamino)butanoic acid
IUPAC Traditional name
2-[(tert-butoxycarbonyl)amino]-4-(methylamino)butanoic acid
Synonyms
(±)-2-(Boc-amino)-3-(dimethylamino)propionic acid
N-tert-Butoxycarbonyl-3-dimethylamino-DL-alanine
N-Boc-3-dimethylamino-DL-alanine
N-Boc-3-二甲基氨-DL-丙氨酸
CAS Number
851653-36-6
MDL Number
MFCD04972270
PubChem SID
180683680
PubChem CID
14291863

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 14291863 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7993698  H Acceptors
H Donor LogD (pH = 5.5) -2.226421 
LogD (pH = 7.4) -2.2198815  Log P -2.2197301 
Molar Refractivity 58.2115 cm3 Polarizability 23.16858 Å3
Polar Surface Area 87.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
TSCA Listed
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Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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