IUPAC Name: (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-ynoic acid
Synonyms of (3S)-3-[(tert-Butoxycarbonyl)amino]hex-5-ynoic acid (CAS NO.270596-47-9): 5-Hexynoic acid,3-[[(1,1-dimethylethoxy)carbonyl]amino]-, (3S)-
CAS NO: 270596-47-9
Molecular Formula: C11H17NO4
Molecular Weight: 227.257
Molecular Structure:
H bond acceptors: 5
H bond donors: 2
Freely Rotating Bonds: 6
Polar Surface Area: 55.84 Å2
Index of Refraction: 1.485
Molar Refractivity: 57.69 cm3
Molar Volume: 201.2 cm3
Surface Tension: 43.1 dyne/cm
Density: 1.129 g/cm3
Flash Point: 187.6 °C
Enthalpy of Vaporization: 69.78 kJ/mol
Boiling Point: 386.7 °C at 760 mmHg
Vapour Pressure: 4.72E-07 mmHg at 25°C
SMILES: O=C(OC(C)(C)C)N[C@H](CC(=O)O)CC#C
InChI: InChI=1/C11H17NO4/c1-5-6-8(7-9(13)14)12-10(15)16-11(2,3)4/h1,8H,6-7H2,2-4H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKey: QZRLAJLEZVWLOV-QMMMGPOBBZ
Std. InChI: InChI=1S/C11H17NO4/c1-5-6-8(7-9(13)14)12-10(15)16-11(2,3)4/h1,8H,6-7H2,2-4H3,(H,12,15)(H,13,14)/t8-/m0/s1
Std. InChIKey: QZRLAJLEZVWLOV-QMMMGPOBSA-N
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