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215054-80-1 molecular structure
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(2S)-2-amino-5-(1,3-dioxolan-2-yl)pentanoic acid

ChemBase ID: 141501
Molecular Formular: C8H15NO4
Molecular Mass: 189.209
Monoisotopic Mass: 189.10010797
SMILES and InChIs

SMILES:
C1COC(O1)CCC[C@@H](C(=O)O)N
Canonical SMILES:
OC(=O)[C@H](CCCC1OCCO1)N
InChI:
InChI=1S/C8H15NO4/c9-6(8(10)11)2-1-3-7-12-4-5-13-7/h6-7H,1-5,9H2,(H,10,11)/t6-/m0/s1
InChIKey:
RQULWPSGQYZREI-LURJTMIESA-N

Cite this record

CBID:141501 http://www.chembase.cn/molecule-141501.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-5-(1,3-dioxolan-2-yl)pentanoic acid
IUPAC Traditional name
(2S)-2-amino-5-(1,3-dioxolan-2-yl)pentanoic acid
Synonyms
(S)-2-Amino-5-(1,3-dioxolan-2-yl)pentanoic acid
L-Allysine ethylene acetal
(S)-2-氨基-5-(1,3-二氧戊环-2-基)戊酸
L-醛赖氨酸乙烯乙缩醛
CAS Number
215054-80-1
MDL Number
MFCD07778443
PubChem SID
162235735
PubChem CID
11041524

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
714208 external link Add to cart Please log in.
Data Source Data ID
PubChem 11041524 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1980772  H Acceptors
H Donor LogD (pH = 5.5) -2.344383 
LogD (pH = 7.4) -2.347225  Log P -2.3443434 
Molar Refractivity 44.8257 cm3 Polarizability 18.257526 Å3
Polar Surface Area 81.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]/D +4.0±0.3°, c = 1 in H2O expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
GHS Hazard statements
H413 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C8H15NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 714208 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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