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33205-70-8

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Basic Information
CAS No.: 33205-70-8
Name: 3-{[(1-ADAMANTYLAMINO)CARBONYL]AMINO}PROPANOIC ACID
Molecular Structure:
Molecular Structure of 33205-70-8 (3-{[(1-ADAMANTYLAMINO)CARBONYL]AMINO}PROPANOIC ACID)
Formula: C14H22N2O3
Molecular Weight: 266.34
Synonyms: N-(tricyclo[3.3.1.13,7]dec-1-ylcarbamoyl)-β-alanine;β-Alanine, N-[(tricyclo[3.3.1.13,7]dec-1-ylamino)carbonyl]-;3-(3-Adamantan-1-yl-ureido)-propionic acid;3-{[(1-adamantylamino)carbonyl]amino}propanoic acid;
Density: 1.25 g/cm3
Boiling Point: 516.8 °C at 760 mmHg
Flash Point: 266.3 °C
PSA: 78.43000
LogP: 2.51090
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Specification

The N-(Adamantan-1-ylcarbamoyl)-β-alanine, with the CAS registry number 33205-70-8, is also known as 3-(3-Adamantan-1-yl-ureido)-propionic acid. This chemical's molecular formula is C14H22N2O3 and molecular weight is 266.34. What's more, its systematic name is N-(tricyclo[3.3.1.13,7]dec-1-ylcarbamoyl)-β-alanine.

Physical properties of N-(Adamantan-1-ylcarbamoyl)-β-alanine are: (1)ACD/LogP: 1.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.41; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 10.68; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 49.85 Å2; (12)Index of Refraction: 1.57; (13)Molar Refractivity: 69.75 cm3; (14)Molar Volume: 212.4 cm3; (15)Polarizability: 27.65×10-24cm3; (16)Surface Tension: 54.1 dyne/cm; (17)Density: 1.25 g/cm3; (18)Flash Point: 266.3 °C; (19)Enthalpy of Vaporization: 86.33 kJ/mol; (20)Boiling Point: 516.8 °C at 760 mmHg; (21)Vapour Pressure: 4.54E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCNC(=O)NC13CC2CC(CC(C1)C2)C3
(2)InChI: InChI=1S/C14H22N2O3/c17-12(18)1-2-15-13(19)16-14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1-8H2,(H,17,18)(H2,15,16,19)
(3)InChIKey: RORLHZOSLJVILS-UHFFFAOYSA-N