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401915-53-5 molecular structure
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2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-{1-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}hexanoic acid

ChemBase ID: 297992
Molecular Formular: C35H42N4O7S
Molecular Mass: 662.79558
Monoisotopic Mass: 662.2774207
SMILES and InChIs

SMILES:
Cc1c(c(c(c2c1OC(C2)(C)C)C)S(=O)(=O)NC(=N)NCCCCC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C
Canonical SMILES:
O=C(NC(C(=O)O)CCCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(O2)(C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C35H42N4O7S/c1-20-21(2)31(22(3)27-18-35(4,5)46-30(20)27)47(43,44)39-33(36)37-17-11-10-16-29(32(40)41)38-34(42)45-19-28-25-14-8-6-12-23(25)24-13-7-9-15-26(24)28/h6-9,12-15,28-29H,10-11,16-19H2,1-5H3,(H,38,42)(H,40,41)(H3,36,37,39)
InChIKey:
DOGZBRBJANHMLA-UHFFFAOYSA-N

Cite this record

CBID:297992 http://www.chembase.cn/molecule-297992.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-{1-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}hexanoic acid
IUPAC Traditional name
2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-[1-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ylsulfonyl)carbamimidamido]hexanoic acid
Synonyms
Fmoc-Homoarg(Pbf)-OH
Nalpha-Fmoc-Nomega-(2,2,4,6,7-pentamethyl-2,3-dihydrobenzo[b]furan-5-ylsulfonyl)-L-beta-homoarginine
Nalpha-Fmoc-Nomega-(2,2,4,6,7-五甲基-2,3-二氢苯并[b]呋喃-5磺酸基)-L-β-高精氨酸
CAS Number
401915-53-5
MDL Number
MFCD03788172
PubChem SID
180683523
PubChem CID
73995296

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
H52115 external link Add to cart Please log in.
Data Source Data ID
PubChem 73995296 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6192462  H Acceptors
H Donor LogD (pH = 5.5) 4.4742293 
LogD (pH = 7.4) 3.041208  Log P 4.746849 
Molar Refractivity 189.7511 cm3 Polarizability 70.63695 Å3
Polar Surface Area 166.91 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
TSCA Listed
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Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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