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406681-37-6

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Basic Information
CAS No.: 406681-37-6
Name: N-BOC-(S)-CYCLOPROPYLALANINE BENZYL ESTER
Article Data: 6
Molecular Structure:
Molecular Structure of 406681-37-6 (N-BOC-(S)-CYCLOPROPYLALANINE BENZYL ESTER)
Formula: C18H25NO4
Molecular Weight: 319.401
Synonyms: BOC-2-AMINO-3-(5-HYDROXYINDOLYL)PROPIONIC ACID; (S)-2-tert-butoxy-carbonylamino-3-(5-hydroxy-1H-indol-3-yl)-propionic acid; (2S)-2-tert-butoxycarbonylamino-3-cyclopropyl-propionic acid benzyl ester; (S)-N-t-butoxycarbonylcyclopropylalanine benzyl ester; benzyl (S)-2-tert-butoxycarbonylamino-3-cyclopropylpropionate; (S)-2-tert-butoxycarbonylamino-3-cyclopropylpropionic acid benzyl ester; Boc-5HTP-OH; N-tert-butoxycarbonyl L-cyclopropylalanine benzyl ester; BOC-L-5-HYDROXYTRYPTOPHAN; N-tert-butyloxycarbonyl cyclopropylalanine benzyl ester; BOC-TRP(5-OH)-OH; 查看更多英文别名 收起
Melting Point: 52-54°C
Boiling Point: 428.9 °C at 760 mmHg
Flash Point: 213.2 °C
Safety: 24/25
PSA: 55.84000
LogP: 3.51780
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Specification

The N-Boc-(S)-cyclopropylalanine benzyl ester, with cas registry number 406681-37-6,  has the systematic name of benzyl (2S)-3-cyclopropyl-2-(methoxycarbonylamino)propanoate; ethane. When use this chemical, avoid contact with skin and eyes.

Physical properties about this chemical are: (1)ACD/LogP: 4.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.9; (4)ACD/LogD (pH 7.4): 4.9; (5)#H bond acceptors: 5; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 8; (8)Polar Surface Area: 64.63 Å2; (9)Enthalpy of Vaporization: 68.41 kJ/mol; (10)Vapour Pressure: 1.46E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N[C@@H](CC1CC1)C(=O)OCc2ccccc2)OC.CC
(2)InChI: InChI=1/C15H19NO4.C2H6/c1-19-15(18)16-13(9-11-7-8-11)14(17)20-10-12-5-3-2-4-6-12;1-2/h2-6,11,13H,7-10H2,1H3,(H,16,18);1-2H3/t13-;/m0./s1
(3)InChIKey: ZHIAMCIGDLWOJR-ZOWNYOTGBZ
(4)Std. InChI: InChI=1S/C15H19NO4.C2H6/c1-19-15(18)16-13(9-11-7-8-11)14(17)20-10-12-5-3-2-4-6-12;1-2/h2-6,11,13H,7-10H2,1H3,(H,16,18);1-2H3/t13-;/m0./s1
(5)Std. InChIKey: ZHIAMCIGDLWOJR-ZOWNYOTGSA-N