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(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-imidazol-4-yl)propanoic acid
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ChemBase ID:
152824
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Molecular Formular:
C11H17N3O4
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Molecular Mass:
255.27038
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Monoisotopic Mass:
255.12190604
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SMILES and InChIs
SMILES:
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]cn1)C(=O)O
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1nc[nH]c1
InChI:
InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16)/t8-/m1/s1
InChIKey:
AYMLQYFMYHISQO-MRVPVSSYSA-N
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Cite this record
CBID:152824 http://www.chembase.cn/molecule-152824.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-imidazol-4-yl)propanoic acid
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IUPAC Traditional name
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(2R)-2-[(tert-butoxycarbonyl)amino]-3-(1H-imidazol-4-yl)propanoic acid
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Synonyms
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Boc-D-His-OH
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N(alpha)-tert-Butoxycarbonyl-D-histidine
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N(alpha)-Boc-D-histidine
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Nα-Boc-D-histidine
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Boc-D-His-OH
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N(α)-Boc-D-组氨酸
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Nα-Boc-D-组氨酸
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CAS Number
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MDL Number
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Beilstein 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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3.6750617
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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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-0.82565445
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LogD (pH = 7.4)
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-1.6825153
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Log P
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-0.79240185
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Molar Refractivity
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62.3663 cm3
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Polarizability
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24.412823 Å3
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Polar Surface Area
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104.31 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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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent