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127095-97-0 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,4-dimethoxyphenyl)propanoic acid

ChemBase ID: 38949
Molecular Formular: C16H23NO6
Molecular Mass: 325.35692
Monoisotopic Mass: 325.15253746
SMILES and InChIs

SMILES:
c1(c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)OC)OC
Canonical SMILES:
COc1cc(ccc1OC)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C16H23NO6/c1-16(2,3)23-15(20)17-11(14(18)19)8-10-6-7-12(21-4)13(9-10)22-5/h6-7,9,11H,8H2,1-5H3,(H,17,20)(H,18,19)/t11-/m0/s1
InChIKey:
ADWMFTMMXMHMHB-NSHDSACASA-N

Cite this record

CBID:38949 http://www.chembase.cn/molecule-38949.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,4-dimethoxyphenyl)propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
Synonyms
Boc-3,4-dimethoxy-L-phenylalanine
CAS Number
127095-97-0
MDL Number
MFCD01317724
PubChem SID
161002256
PubChem CID
10829890

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
041847 external link Add to cart Please log in.
Data Source Data ID
PubChem 10829890 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.669435  H Acceptors
H Donor LogD (pH = 5.5) 0.42603806 
LogD (pH = 7.4) -1.0631602  Log P 2.25437 
Molar Refractivity 82.9157 cm3 Polarizability 32.58787 Å3
Polar Surface Area 94.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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