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94347-11-2 molecular structure
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4-benzyl 1-tert-butyl (2S)-2-aminobutanedioate hydrochloride

ChemBase ID: 287262
Molecular Formular: C15H22ClNO4
Molecular Mass: 315.79248
Monoisotopic Mass: 315.12373587
SMILES and InChIs

SMILES:
O=C(OC(C)(C)C)[C@@H](N)CC(=O)OCc1ccccc1.Cl
Canonical SMILES:
N[C@H](C(=O)OC(C)(C)C)CC(=O)OCc1ccccc1.Cl
InChI:
InChI=1S/C15H21NO4.ClH/c1-15(2,3)20-14(18)12(16)9-13(17)19-10-11-7-5-4-6-8-11;/h4-8,12H,9-10,16H2,1-3H3;1H/t12-;/m0./s1
InChIKey:
YSDLFDMXCRFHTQ-YDALLXLXSA-N

Cite this record

CBID:287262 http://www.chembase.cn/molecule-287262.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-benzyl 1-tert-butyl (2S)-2-aminobutanedioate hydrochloride
IUPAC Traditional name
4-benzyl 1-tert-butyl (2S)-2-aminobutanedioate hydrochloride
Synonyms
(S)-4-Benzyl 1-tert-butyl 2-aminosuccinate hydrochloride
CAS Number
94347-11-2
PubChem SID
180672793
PubChem CID
56777343

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD132722 Please log in.
Data Source Data ID
PubChem 56777343 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 1.8017026  Log P 1.8496977 
Molar Refractivity 74.4891 cm3 Polarizability 29.9611 Å3
Polar Surface Area 78.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 0.840947 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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