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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,4-dimethoxyphenyl)propanoic acid
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ChemBase ID:
38949
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Molecular Formular:
C16H23NO6
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Molecular Mass:
325.35692
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Monoisotopic Mass:
325.15253746
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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
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Cite this record
CBID:38949 http://www.chembase.cn/molecule-38949.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,4-dimethoxyphenyl)propanoic acid
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IUPAC Traditional name
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(2S)-2-[(tert-butoxycarbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
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Synonyms
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Boc-3,4-dimethoxy-L-phenylalanine
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.669435
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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0.42603806
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LogD (pH = 7.4)
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-1.0631602
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Log P
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2.25437
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Molar Refractivity
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82.9157 cm3
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Polarizability
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32.58787 Å3
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Polar Surface Area
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94.09 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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IRRITANT
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Show
data source
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MSDS Link
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TSCA Listed
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false
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent