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(2S)-6-{[(tert-butoxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2,3,4,5,6-13C6)hexanoic acid
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ChemBase ID:
135846
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Molecular Formular:
C26H32N2O6
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Molecular Mass:
476.48482682
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Monoisotopic Mass:
476.24023557
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SMILES and InChIs
SMILES:
CC(C)(C)OC(=O)[15NH][13CH2][13CH2][13CH2][13CH2][13C@@H]([13C](=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
Canonical SMILES:
O=C([15NH][13C@H]([13C](=O)O)[13CH2][13CH2][13CH2][13CH2][15NH]C(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C26H32N2O6/c1-26(2,3)34-24(31)27-15-9-8-14-22(23(29)30)28-25(32)33-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/t22-/m0/s1/i8+1,9+1,14+1,15+1,22+1,23+1,27+1,28+1
InChIKey:
UMRUUWFGLGNQLI-OYSAUITLSA-N
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Cite this record
CBID:135846 http://www.chembase.cn/molecule-135846.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-6-{[(tert-butoxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2,3,4,5,6-13C6)hexanoic acid
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IUPAC Traditional name
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(2S)-6-[(tert-butoxycarbonyl)amino]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2,3,4,5,6-13C6)hexanoic acid
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Synonyms
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L-Lysine-13C6.15N2, α-N-Fmoc, ε-N-t-Boc
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Fmoc-Lys(Boc)-OH-13C6,15N2
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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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3.64854
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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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2.5570035
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LogD (pH = 7.4)
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1.0800352
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Log P
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4.405514
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Molar Refractivity
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126.7623 cm3
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Polarizability
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50.63361 Å3
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Polar Surface Area
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113.96 Å2
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Rotatable Bonds
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12
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
653632
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Packaging This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service. |
PATENTS
PATENTS
PubChem Patent
Google Patent