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| CAS No.: | 42918-86-5 |
|---|---|
| Name: | Z-ABU-OH |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C12H15NO4 |
| Molecular Weight: | 237.255 |
| Synonyms: | Butanoicacid, 2-[[(phenylmethoxy)carbonyl]amino]-, (S)-;(2S)-2-[[(Benzyloxy)carbonyl]amino]butanoic acid;(S)-2-(Benzyloxycarbonylamino)butyric acid;NSC 164666;Z-D-Abu-OH;Z-Abu-OH; |
| EINECS: | 1533716-785-6 |
| Density: | 1.213 g/cm3 |
| Boiling Point: | 430.3 °C at 760 mmHg |
| Flash Point: | 214 °C |
| PSA: | 75.63000 |
| LogP: | 2.16690 |
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Specification
This chemical is called Butanoic acid, 2-[[(phenylmethoxy)carbonyl]amino]-, (2S)-, and its systematic name is (2S)-2-{[(benzyloxy)carbonyl]amino}butanoic acid. With the molecular formula of C12H15NO4, its molecular weight is 237.25. The CAS registry number of this chemical is 42918-86-5.
Other characteristics of the Butanoic acid, 2-[[(phenylmethoxy)carbonyl]amino]-, (2S)- can be summarised as followings: (1)ACD/LogP: 2.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.27; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 4.2; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 55.84 Å2; (12)Index of Refraction: 1.538; (13)Molar Refractivity: 61.22 cm3; (14)Molar Volume: 195.5 cm3; (15)Polarizability: 24.27×10-24cm3; (16)Surface Tension: 48 dyne/cm; (17)Density: 1.213 g/cm3; (18)Flash Point: 214 °C; (19)Enthalpy of Vaporization: 72.29 kJ/mol; (20)Boiling Point: 430.3 °C at 760 mmHg; (21)Vapour Pressure: 3.61E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)[C@@H](NC(=O)OCc1ccccc1)CC
2.InChI: InChI=1/C12H15NO4/c1-2-10(11(14)15)13-12(16)17-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,16)(H,14,15)/t10-/m0/s1
3.InChIKey: SZQMTCSQWUYUML-JTQLQIEIBW