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42417-65-2 molecular structure
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(2S)-2-{[(benzyloxy)carbonyl](methyl)amino}-3-methylbutanoic acid

ChemBase ID: 157818
Molecular Formular: C14H19NO4
Molecular Mass: 265.30496
Monoisotopic Mass: 265.13140809
SMILES and InChIs

SMILES:
CC(C)[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1
Canonical SMILES:
CC([C@H](N(C(=O)OCc1ccccc1)C)C(=O)O)C
InChI:
InChI=1S/C14H19NO4/c1-10(2)12(13(16)17)15(3)14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKey:
NNEHOKZDWLJKHP-LBPRGKRZSA-N

Cite this record

CBID:157818 http://www.chembase.cn/molecule-157818.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(benzyloxy)carbonyl](methyl)amino}-3-methylbutanoic acid
IUPAC Traditional name
(2S)-2-{[(benzyloxy)carbonyl](methyl)amino}-3-methylbutanoic acid
Synonyms
Z-N-methyl-L-valine
Z-N-Me-Val-OH
Z-N-甲基-L-缬氨酸
CAS Number
42417-65-2
MDL Number
MFCD00153397
Beilstein Number
1990143
PubChem SID
162251955
24845102
PubChem CID
7016371

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
00913 external link Add to cart Please log in.
Data Source Data ID
PubChem 7016371 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9577525  H Acceptors
H Donor LogD (pH = 5.5) 1.1449878 
LogD (pH = 7.4) -0.48772773  Log P 2.6950707 
Molar Refractivity 70.0696 cm3 Polarizability 27.495182 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
68-70 °C(lit.) 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
≥98.0% expand Show data source
Empirical Formula (Hill Notation)
C14H19NO4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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