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57105-42-7

Basic Information
CAS No.: 57105-42-7
Name: N-(3-Indolylacetyl)-L-valine
Molecular Structure:
Molecular Structure of 57105-42-7 (N-(3-Indolylacetyl)-L-valine)
Formula: C15H18N2O3
Molecular Weight: 274.32
Synonyms: L-Valine,N-(1H-indol-3-ylacetyl)- (9CI);Indole-3-acetyl-L-valine;N-(Indol-3-ylacetyl)-L-valine;
Density: 1.255 g/cm3
Melting Point: 196-199 °C(lit.)
Boiling Point: 589.4 °C at 760 mmHg
Flash Point: 310.2 °C
PSA: 82.19000
LogP: 2.32670
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Specification

The N-(3-Indolylacetyl)-L-valine, with the CAS registry number 57105-42-7, is also known as Indole-3-acetyl-L-valine. It belongs to the product category of Indoles and derivatives. This chemical's molecular formula is C15H18N2O3 and molecular weight is 274.32. Its IUPAC name is called (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid.

Physical properties about N-(3-Indolylacetyl)-L-valine are: (1)ACD/LogP: 1.33; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.13; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 5; (10)Index of Refraction: 1.615; (11)Molar Refractivity: 76.34 cm3; (12)Molar Volume: 218.5 cm3; (13)Surface Tension: 55.2 dyne/cm; (14)Density: 1.255 g/cm3; (15)Flash Point: 310.2 °C; (16)Melting Point: 196-199 °C(lit.); (17)Enthalpy of Vaporization: 92.51 kJ/mol; (18)Boiling Point: 589.4 °C at 760 mmHg; (19)Vapour Pressure: 9.78E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)C(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
(2)Isomeric SMILES: CC(C)[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
(3)InChI: InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
(4)InChIKey: AZEGJHGXTSUPPG-AWEZNQCLSA-N