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35305-74-9 molecular structure
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(2S)-4-carbamoyl-2-acetamidobutanoic acid

ChemBase ID: 3785
Molecular Formular: C7H12N2O4
Molecular Mass: 188.18118
Monoisotopic Mass: 188.07970687
SMILES and InChIs

SMILES:
CC(=O)N[C@@H](CCC(=O)N)C(=O)O
Canonical SMILES:
NC(=O)CC[C@@H](C(=O)O)NC(=O)C
InChI:
InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
InChIKey:
KSMRODHGGIIXDV-YFKPBYRVSA-N

Cite this record

CBID:3785 http://www.chembase.cn/molecule-3785.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-4-carbamoyl-2-acetamidobutanoic acid
IUPAC Traditional name
N-acetyl-L-glutamine
Synonyms
Ac-Gln-OH
N-alpha-Acetyl-L-glutamine
Aceglutamide
Acutil-S
Nα-Acetyl-L-glutamine
N-Acetyl-L-Glutamine
(S)-2-Acetamido-5-amino-5-oxopentanoic acid
N-α-乙酰-L-谷氨酸
CAS Number
35305-74-9
2490-97-3
EC Number
219-647-7
MDL Number
MFCD00038159
Beilstein Number
1727471
Merck Index
1425
PubChem SID
24891229
46508739
24845146
160967222
PubChem CID
182230

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 3.7563348  H Acceptors
H Donor LogD (pH = 5.5) -3.6643384 
LogD (pH = 7.4) -5.2018514  Log P -1.919958 
Molar Refractivity 42.5537 cm3 Polarizability 16.754286 Å3
Polar Surface Area 109.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -2.17  LOG S -0.93 
Solubility (Water) 2.19e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
197°C expand Show data source
206-208 °C expand Show data source
ca 206°C dec. expand Show data source
Optical Rotation
[α]20/D -12.4±0.5°, c = 2.5% in H2O expand Show data source
-12 (c=3 in water) expand Show data source
Storage Condition
2-8°C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% (T) expand Show data source
95+% expand Show data source
97% expand Show data source
99% expand Show data source
Grade
puriss. expand Show data source
Certificate of Analysis
Download expand Show data source
Ignition Residue
≤0.05% expand Show data source
Empirical Formula (Hill Notation)
C7H12N2O4 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Sigma Aldrich Sigma Aldrich
DrugBank - DB04167 external link
Drug information: experimental
Sigma Aldrich - A9125 external link
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. A9125.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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