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1466-83-7 molecular structure
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(2S)-4-methyl-2-(phenylformamido)pentanoic acid

ChemBase ID: 152451
Molecular Formular: C13H17NO3
Molecular Mass: 235.27898
Monoisotopic Mass: 235.12084341
SMILES and InChIs

SMILES:
CC(C)C[C@@H](C(=O)O)NC(=O)c1ccccc1
Canonical SMILES:
CC(C[C@@H](C(=O)O)NC(=O)c1ccccc1)C
InChI:
InChI=1S/C13H17NO3/c1-9(2)8-11(13(16)17)14-12(15)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKey:
POLGZPYHEPOBFG-NSHDSACASA-N

Cite this record

CBID:152451 http://www.chembase.cn/molecule-152451.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-4-methyl-2-(phenylformamido)pentanoic acid
IUPAC Traditional name
(2S)-4-methyl-2-(phenylformamido)pentanoic acid
Synonyms
N-Benzoyl-L-leucine
N-苯甲酰-L-亮氨酸
CAS Number
1466-83-7
MDL Number
MFCD00190766
Beilstein Number
2055078
PubChem SID
24886883
162246596
PubChem CID
853887

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
75813 external link Add to cart Please log in.
Data Source Data ID
PubChem 853887 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9169  H Acceptors
H Donor LogD (pH = 5.5) 0.7590013 
LogD (pH = 7.4) -0.8563627  Log P 2.34842 
Molar Refractivity 64.2852 cm3 Polarizability 24.733837 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
methanol: soluble50 mg/mL, clear, colorless expand Show data source
Optical Rotation
[α]20/D -10.0±1°, c = 1% in methanol expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% expand Show data source
Empirical Formula (Hill Notation)
C13H17NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 75813 external link
Other Notes
Employed in the Young test to assess the amount of racemization in peptide coupling1,2
Packaging
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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