Basic information
- Name:
Benzenebutanoic acid, a-[[(1S)-1-carboxyethyl]amino]-,1-ethyl ester, (aS)-
- Superlist Name:
- N-[(S)-(+)-1-(Ethoxycarbonyl)-3-phenylpropyl]-L-alanine
- CAS No.:
82717-96-2
- Molecular Structure:
![Molecular Structure of 82717-96-2 (Benzenebutanoic acid, a-[[(1S)-1-carboxyethyl]amino]-,1-ethyl ester, (aS)-)](http://www.lookchem.com/300w/2010/0624/82717-96-2.jpg)
- Formula:
- C15H21NO4
- Molecular Weight:
- 279.33
- Synonyms:
- Benzenebutanoicacid, a-[(1-carboxyethyl)amino]-,monoethyl ester, [S-(R*,R*)]-;Benzenebutanoic acid, a-[[(1S)-1-carboxyethyl]amino]-,monoethyl ester, (aS)- (9CI);N-[(S)-1-Ethoxycarbonyl-3-phenylpropyl]-L-alanine;N-[1(S)-Ethoxycarbonyl-3-phenylpropyl]-L-alanine;N-(1-(S)-(Ethoxycarbonyl)-3-phenylpropyl)-L-alanine(ECPPA);
- Density:
- 1.137 g/cm3
- Melting Point:
- 150-152 °C(lit.)
- Boiling Point:
- 441.2 °C at 760 mmHg
- Flash Point:
- 220.6 °C
- Appearance:
- White crystalline powder
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 37/39-26-36 Details
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Specification
The IUPAC name of N-[(S)-(+)-1-(Ethoxycarbonyl)-3-phenylpropyl]-L-alanine is (2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoate. With the CAS registry number 82717-96-2, it is also named as Benzenebutanoic acid, alpha-((1-carboxyethyl)amino)-, monoethyl ester, (S-(theta,theta))-. The product's categories are miscellaneous; various intermediates; amino acids 13C, 2H, 15N; amino acids & derivatives; aromatics; chiral reagents; intermediates; intermediates & fine chemicals; metabolites & impurities; pharmaceuticals; alanine derivatives; peptide synthesis; unnatural amino acid derivatives. It is white crystalline powder which is an intermediate in the synthesis of Ramipril. It is also used as Moexipril intermediate. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of N-[(S)-(+)-1-(Ethoxycarbonyl)-3-phenylpropyl]-L-alanine can be summarized as: (1)ACD/LogP: 2.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.5; (4)ACD/LogD (pH 7.4): -0.07; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.28; (8)ACD/KOC (pH 7.4): 1.13; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Index of Refraction: 1.523; (13)Molar Refractivity: 75.08 cm3; (14)Molar Volume: 245.4 cm3; (15)Polarizability: 29.76×10-24 cm3; (16)Surface Tension: 43.8 dyne/cm; (17)Enthalpy of Vaporization: 73.61 kJ/mol; (18)Vapour Pressure: 1.46E-08 mmHg at 25°C; (19)Rotatable Bond Count: 8; (20)Exact Mass: 279.147058; (21)MonoIsotopic Mass: 279.147058; (22)Topological Polar Surface Area: 83; (23)Heavy Atom Count: 20; (24)Complexity: 308.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)[C@@H](N[C@H](C(=O)OCC)CCc1ccccc1)C
2. InChI:InChI=1/C15H21NO4/c1-3-20-15(19)13(16-11(2)14(17)18)10-9-12-7-5-4-6-8-12/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18)/t11-,13-/m0/s1