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1-Naphthalenebutanoicacid, b-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-,(bR)- (269398-89-2)

Identification
Name:1-Naphthalenebutanoicacid, b-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-,(bR)-
Synonyms:(R)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(naphthalen-1-yl)butyricacid;Fmoc-(R)-3-Amino-4-(1-naphthyl)-butyric acid;
CAS:269398-89-2
Molecular Formula: C29H25NO4
Molecular Weight: 451.51
InChI: InChI=1/C29H25NO4/c30-26(16-27(31)32)28(24-15-7-9-18-8-1-2-10-19(18)24)29(33)34-17-25-22-13-5-3-11-20(22)21-12-4-6-14-23(21)25/h1-15,25-26,28H,16-17,30H2,(H,31,32)/t26-,28?/m1/s1
Molecular Structure: (C29H25NO4) (R)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(naphthalen-1-yl)butyricacid;Fmoc-(R)-3-Amino-4-...
Properties
Flash Point: 378.7°C
Boiling Point: 702.5°Cat760mmHg
Density:1.275g/cm3
Refractive index:1.671
Specification:

The IUPAC name of Fmoc-(R)-3-Amino-4-(1-naphthyl)-butyric acid is (3R)-3-amino-5-(9H-fluoren-9-ylmethoxy)-4-naphthalen-1-yl-5-oxopentanoic acid. With the CAS registry number 269398-89-2, it is also named as 1-Naphthalenebutanoicacid, b-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-,(bR)-. The product's categories are 3-Amino-4-phenylbutyric Acid Analogs; 3-Amino-4-phenylbutanoic Acid Analogs; B-Amino. In addition, its molecular formula is C29H25NO4 and its molecular weight is 451.51.

The other characteristics of Fmoc-(R)-3-Amino-4-(1-naphthyl)-butyric acid can be summarized as: (1)ACD/LogP: 6.85; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.57; (4)ACD/LogD (pH 7.4): 3.79; (5)ACD/BCF (pH 5.5): 4944.38; (6)ACD/BCF (pH 7.4): 82.3; (7)ACD/KOC (pH 5.5): 6618.7; (8)ACD/KOC (pH 7.4): 110.17; (9)H bond acceptors: 5; (10)H bond donors: 2; (11)Freely Rotating Bonds: 8; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.661; (14)Molar Refractivity: 130.87 cm3; (15)Molar Volume: 354 cm3; (16)Polarizability: 51.88×10-24cm3; (17)Surface Tension: 58.1 dyne/cm; (18)Density: 1.275 g/cm3; (19)Flash Point: 378.7 °C; (20)Enthalpy of Vaporization: 107.96 kJ/mol; (21)Boiling Point: 702.5 °C at 760 mmHg; (22)Vapour Pressure: 1.03E-20 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(O)C[C@@H](NC(=O)OCC3c1ccccc1c2c3cccc2)Cc5c4ccccc4ccc5
(2)InChI:InChI=1/C29H25NO4/c31-28(32)17-21(16-20-10-7-9-19-8-1-2-11-22(19)20)30-29(33)34-18-27-25-14-5-3-12-23(25)24-13-4-6-15-26(24)27/h1-15,21,27H,16-18H2,(H,30,33)(H,31,32)/t21-/m0/s1
(3)InChIKey:QKDVUQGMQTZWKV-NRFANRHFBC
(4)Std. InChI:InChI=1S/C29H25NO4/c31-28(32)17-21(16-20-10-7-9-19-8-1-2-11-22(19)20)30-29(33)34-18-27-25-14-5-3-12-23(25)24-13-4-6-15-26(24)27/h1-15,21,27H,16-18H2,(H,30,33)(H,31,32)/t21-/m0/s1
(5)Std. InChIKey:QKDVUQGMQTZWKV-NRFANRHFSA-N

Flash Point: 378.7°C
Safety Data
 

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