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(2R)-3-(4-aminophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
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ChemBase ID:
38977
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Molecular Formular:
C14H20N2O4
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Molecular Mass:
280.3196
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Monoisotopic Mass:
280.14230713
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SMILES and InChIs
SMILES:
c1(ccc(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)N
Canonical SMILES:
OC(=O)[C@@H](Cc1ccc(cc1)N)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8,15H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKey:
NDMVQEZKACRLDP-LLVKDONJSA-N
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Cite this record
CBID:38977 http://www.chembase.cn/molecule-38977.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R)-3-(4-aminophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
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IUPAC Traditional name
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(2R)-3-(4-aminophenyl)-2-[(tert-butoxycarbonyl)amino]propanoic acid
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Synonyms
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4-Amino-D-phenylalanine, N-BOC protected
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Boc-4-amino-D-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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3.8121645
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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0.3272305
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LogD (pH = 7.4)
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-1.3449813
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Log P
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1.1127387
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Molar Refractivity
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74.6897 cm3
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Polarizability
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28.65538 Å3
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Polar Surface Area
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101.65 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent