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1188-37-0 molecular structure
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(2S)-2-acetamidopentanedioic acid

ChemBase ID: 3699
Molecular Formular: C7H11NO5
Molecular Mass: 189.16594
Monoisotopic Mass: 189.06372246
SMILES and InChIs

SMILES:
CC(=O)N[C@@H](CCC(=O)O)C(=O)O
Canonical SMILES:
OC(=O)CC[C@@H](C(=O)O)NC(=O)C
InChI:
InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1
InChIKey:
RFMMMVDNIPUKGG-YFKPBYRVSA-N

Cite this record

CBID:3699 http://www.chembase.cn/molecule-3699.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-acetamidopentanedioic acid
IUPAC Traditional name
N-acetyl-DL-glutamic acid
N-acetyl-L-glutamate
Synonyms
N-Acetyl-L-glutamic acid
N-Acetyl-L-Glutamate
N-ACETYL-L-GLUTAMIC ACID
Ac-Glu-OH
N-乙酰基-L-谷氨酸
N-乙酰-L-谷氨酸
CAS Number
1188-37-0
EC Number
214-708-4
MDL Number
MFCD00002802
Beilstein Number
1727473
PubChem SID
46507366
160967137
24888393
PubChem CID
70914

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 3.4320147  H Acceptors
H Donor LogD (pH = 5.5) -4.403821 
LogD (pH = 7.4) -7.5122256  Log P -1.1130154 
Molar Refractivity 40.7315 cm3 Polarizability 16.13147 Å3
Polar Surface Area 103.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -0.67  LOG S -1.01 
Solubility (Water) 1.86e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
194-196 °C(lit.) expand Show data source
194-199°C expand Show data source
199-201°C expand Show data source
Optical Rotation
[α]22/D -15.6°, c = 1 in H2O expand Show data source
-16.5 (c=1 in water) expand Show data source
Storage Condition
2-8°C expand Show data source
RTECS
LZ9725000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
TSCA Listed
expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
99% expand Show data source
Grade
ReagentPlus® expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HO2CCH2CH2CH(NHCOCH3)CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Sigma Aldrich Sigma Aldrich
DrugBank - DB04075 external link
Drug information: experimental
Sigma Aldrich - 855642 external link
Packaging
25, 100 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 855642.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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