Basic information
- Name:
Carbamic acid,N-[(1S)-1-formyl-2-phenylethyl]-, 1,1-dimethylethyl ester
- Superlist Name:
- N-Boc-L-phenylalaninal
- CAS No.:
72155-45-4
- Molecular Structure:
![Molecular Structure of 72155-45-4 (Carbamic acid,N-[(1S)-1-formyl-2-phenylethyl]-, 1,1-dimethylethyl ester)](http://www.lookchem.com/300w/2010/069/72155-45-4.jpg)
- Formula:
- C14H19NO3
- Molecular Weight:
- 249.31
- Synonyms:
- Carbamicacid, (1-formyl-2-phenylethyl)-, 1,1-dimethylethyl ester, (S)-;Carbamic acid,[(1S)-1-formyl-2-phenylethyl]-, 1,1-dimethylethyl ester (9CI);((S)-1-Benzyl-2-oxoethyl)carbamic acid tert-butyl ester;(2S)-2-((tert-Butoxycarbonyl)amino)-3-phenylpropanal;(S)-(-)-2-(t-Butoxycarbonylamino)-3-phenylpropanal;(S)-(-)-2-[(tert-Butoxycarbonyl)amino]-3-phenylpropanal;(S)-2-[(tert-Butoxycarbonyl)amino]-3-phenylpropanal;BOC-L-phenylalaninal;BOC-Phenylalaninal;N-(tert-Butoxycarbonyl)-L-phenylalaninal;N-(tert-Butoxycarbonyl)phenylalaninal;N-2(S)-(tert-Butoxycarbonylamino)-3-phenylpropionaldehyde;N-BOC-phenylalaninal;(S)-(-)-2-(tert-Butoxycarbonylamino)-3-phenylpropanal;
- Density:
- 1.077 g/cm3
- Melting Point:
- 86-88 °C(lit.)
- Boiling Point:
- 367 °C at 760 mmHg
- Flash Point:
- 175.8 °C
- Appearance:
- White solid
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Specification
The IUPAC name of Carbamic acid,N-[(1S)-1-formyl-2-phenylethyl]-, 1,1-dimethylethyl ester is tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate. With the CAS registry number 72155-45-4, it is also named as N-Boc-L-phenylalaninal. The product's categories are Amino Acids 13C, 2H, 15N; Amino Acids & Derivatives; Chiral Reagents; Inhibitors. Besides, it is white solid, which should be stored in sealed containers in a cool, dry place at -20 °C. And it is used as a potent human cathepsin K inhibitor. In addition, its molecular formula is C14H19NO3 and molecular weight is 249.31.
The other characteristics of Carbamic acid,N-[(1S)-1-formyl-2-phenylethyl]-, 1,1-dimethylethyl ester can be summarized as: (1)ACD/LogP: 3.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.16; (4)ACD/LogD (pH 7.4): 3.16; (5)ACD/BCF (pH 5.5): 148.5; (6)ACD/BCF (pH 7.4): 148.49; (7)ACD/KOC (pH 5.5): 1247.76; (8)ACD/KOC (pH 7.4): 1247.64; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.509; (14)Molar Refractivity: 69.08 cm3; (15)Molar Volume: 231.3 cm3; (16)Polarizability: 27.38×10-24cm3; (17)Surface Tension: 38.6 dyne/cm; (18)Enthalpy of Vaporization: 61.35 kJ/mol; (19)Vapour Pressure: 1.41E-05 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC(C)(C)C)N[C@H](C=O)Cc1ccccc1
(2)InChI: InChI=1/C14H19NO3/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)/t12-/m0/s1
(3)InChIKey: ZJTYRNPLVNMVPQ-LBPRGKRZBF