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163619-04-3

Basic Information
CAS No.: 163619-04-3
Name: Fmoc-D-Trp(Boc)-OH
Article Data: 6
Molecular Structure:
Molecular Structure of 163619-04-3 (Fmoc-D-Trp(Boc)-OH)
Formula: C31H30N2O6
Molecular Weight: 526.589
Synonyms: N-α-Fmoc-N-in-Boc-D-tryptophan;N-alpha-Fmoc-N(in)-Boc-D-tryptophan;N-alpha-(9-Fluorenylmethyloxycarbonyl)-N-in-tert-butyl-oxycarbonyl-D-tryptophan;
Density: 1.289 g/cm3
Melting Point: 86 - 92oC (Decomposes)
Appearance: White to off-white crystalline powder
Safety: 22-24/25
PSA: 106.86000
LogP: 6.34980
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Standards and Recommendations

APPEARANCE of Fmoc-D-Trp(Boc)-OH: White to off-white crystalline powder
IDENTIFICATION: pass Test A,B
ASSAY: 97.5% min
OPTICAL ROTATION: +17° ~ +21° (C=1 in DMF)
RELATED SUBSTANCE: pass
LOSS ON DRYING: 0.5% max

Specification

The IUPAC name of Fmoc-D-Trp(Boc)-OH is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid. With the CAS registry number 163619-04-3, it is also named as N-alpha-Fmoc-N(in)-Boc-D-tryptophan. The product's categories are Amino Acids; Tryptophan [Trp, W]; Fmoc-Amino Acids and Derivatives; Fmoc-Amino Acid Series. Besides, it should be stored at 2-8 °C. When you are using this chemical, please do not breathe dust. And you should avoid contact with skin and eyes. In addition, its molecular formula is C31H30N2O6 and molecular weight is 526.58.

The other characteristics of Fmoc-D-Trp(Boc)-OH can be summarized as: (1)ACD/LogP: 6.41; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 8; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 9; (6)XLogP3-AA: 6; (7)Rotatable Bond Count: 9; (8)Tautomer Count: 2; (9)Exact Mass: 526.210387; (10)MonoIsotopic Mass: 526.210387; (11)Topological Polar Surface Area: 107; (12)Complexity: 880; (13)Polar Surface Area: 106.86 Å2; (14)Index of Refraction: 1.632; (15)Molar Refractivity: 145.847 cm3; (16)Molar Volume: 408.659 cm3; (17)Polarizability: 57.818×10-24cm3; (18)Surface Tension: 49.602 dyne/cm; (19)Density: 1.289 g/cm3.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)[C@@H](NC(=O)OCC3c1ccccc1c2ccccc23)Cc5c4ccccc4n(c5)C(=O)OC(C)(C)C
(2)InChI: InChI=1/C31H30N2O6/c1-31(2,3)39-30(37)33-17-19(20-10-8-9-15-27(20)33)16-26(28(34)35)32-29(36)38-18-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-15,17,25-26H,16,18H2,1-3H3,(H,32,36)(H,34,35)/t26-/m0/s1
(3)InChIKey: ADOHASQZJSJZBT-SANMLTNEBK