B581

Molecular Structure of N-[(2S)-((2R)-2-Amino-3-mercaptopropylamino)-3-methylbutyl]-L-phenylalanyl-L-methionine (CAS No.149759-96-6):
 
Molecular Formula: C₂₂H₃₈N₄O₃S₂
Molecular Weight: 470.6921
CAS No: 149759-96-6
H bond acceptors: 7
H bond donors: 6
Freely Rotating Bonds: 18
Polar Surface Area: 106.93 Å²
Index of Refraction: 1.566
Molar Refractivity: 132.26 cm³
Molar Volume: 405.1 cm³
Surface Tension: 48.6 dyne/cm
Density: 1.161 g/cm³
Flash Point: 386.9 °C
Enthalpy of Vaporization: 109.88 kJ/mol
Boiling Point: 716.1 °C at 760 mmHg
Vapour Pressure: 1.6E-21 mmHg at 25°C
InChI: InChI=1/C₂₂H₃₈N₄O₃S₂/c1-15(2)20(24-12-17(23)14-30)13-25-19(11-16-7-5-4-6-8-16)21(27)26-18(22(28)29)9-10-31-3/h4-8,15,17-20,24-25,30H,9-14,23H2,1-3H3,(H,26,27)(H,28,29)/t17-,18+,19+,20-/m1/s1
InChIKey: QISLMXIYRQCLIR-FUMNGEBKBK
Std. InChI: InChI=1S/C₂₂H₃₈N₄O₃S₂/c1-15(2)20(24-12-17(23)14-30)13-25-19(11-16-7-5-4-6-8-16)21(27)26-18(22(28)29)9-10-31-3/h4-8,15,17-20,24-25,30H,9-14,23H2,1-3H3,(H,26,27)(H,28,29)/t17-,18+,19+,20-/m1/s1
Std. InChIKey: QISLMXIYRQCLIR-FUMNGEBKSA-N
IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-Amino-3-sulfanylpropyl]amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid 

Safety Statements: 22-24/25
S22:Do not breathe dust. 
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3

   N-[(2S)-((2R)-2-Amino-3-mercaptopropylamino)-3-methylbutyl]-L-phenylalanyl-L-methionine (CAS No.149759-96-6), its synonyms are L-methionine, N-[(2S)-2-[[(2R)-2-amino-3-mercaptopropyl]amino]-3-methylbutyl]-L-phenylalanyl- ; N-[(2S)-2-{[(2R)-2-amino-3-sulfanylpropyl]amino}-3-methylbutyl]-L-phenylalanyl-L-methionine ; (S-(R*,S*))-N-(N-(2-((2-Amino-3-mercaptopropyl)amino)-3-methylbutyl)-L-phenylalanyl)-L-methionine ; (S)-2-{(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propylamino)-3-methyl-butylamino]-3-phenyl-propionylamino}-4-methylsulfanyl-butyric acid ; L-Methionine, N-(N-(2-((2-amino-3-mercaptopropyl)amino)-3-methylbutyl)-L-phenylalanyl)-, (S-(R*,S*))- ; N-[2(S)-(2(R)-2-Amino-3-mercaptopropylamino)-3-methylbutyl]-L-phenylalanyl-L-methionine trifluoroacetate salt ; N-[2(S)-[2(R)-amino-3-mercaptopropylamino]-3-methylbutyl]-Phe-Met-OH .