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5241-71-4

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Basic Information
CAS No.: 5241-71-4
Name: H-ASP-PHE-NH2
Article Data: 7
Molecular Structure:
Molecular Structure of 5241-71-4 (H-ASP-PHE-NH2)
Formula: C13H17N3O4
Molecular Weight: 279.296
Synonyms: L-α-Aspartyl-L-phenylalaninamide;
Density: 1.326 g/cm3
Boiling Point: 647 °C at 760 mmHg
Flash Point: 345.1 °C
PSA: 135.51000
LogP: 0.79270
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Specification

The L-Phenylalaninamide, L-a-aspartyl-, with the CAS registry number of 5241-71-4, is also known as L-α-Aspartyl-L-phenylalaninamide. Its molecular formula is C13H17N3O4 and molecular weight is 279.29. What's more, its systematic name is (3S)-4-{[(1S)-2-Amino-1-benzyl-2-oxoethyl]amino}-3-ammonio-4-oxobutanoate.

Physical properties about the L-Phenylalaninamide, L-a-aspartyl- are: (1)ACD/LogP: 0.37; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.92; (4)ACD/LogD (pH 7.4): -2.35; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 77.92 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 71.17 cm3; (15)Molar Volume: 210.5 cm3; (16)Surface Tension: 63.9 dyne/cm; (17)Density: 1.326 g/cm3; (18)Flash Point: 345.1 °C; (19)Enthalpy of Vaporization: 100.27 kJ/mol; (20)Boiling Point: 647 °C at 760 mmHg; (21)Vapour Pressure: 1.26E-17 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-]C(=O)C[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)[NH3+]
(2) InChI: InChI=1/C13H17N3O4/c14-9(7-11(17)18)13(20)16-10(12(15)19)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H2,15,19)(H,16,20)(H,17,18)/t9-,10-/m0/s1
(3) InChIKey: KPAUJSXYKQJSSO-UWVGGRQHBX