N-[(2S)-2-Ammonio-3-Methylbutanoyl]-L-Alanyl-N-[(1S)-1-Carboxylato-2-Phenylethyl]-L-Alaninamide
[CAS# 21957-32-4]

Identification

• Name: N-[(2S)-2-Ammonio-3-Methylbutanoyl]-L-Alanyl-N-[(1S)-1-Carboxylato-2-Phenylethyl]-L-Alaninamide
• Synonyms: H-VAL-ALA-ALA-PHE-OH; ZINC04899567
• Molecular Formula: C₂₀H₃₀N₄O₅
• Molecular Weight: 406.48
• CAS Registry Number: 21957-32-4
• SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C([O-])=O)Cc1ccccc1)C)C)[C@@H]([NH3+])C(C)C
• InChI: 1S/C20H30N4O5/c1-11(2)16(21)19(27)23-12(3)17(25)22-13(4)18(26)24-15(20(28)29)10-14-8-6-5-7-9-14/h5-9,11-13,15-16H,10,21H2,1-4H3,(H,22,25)(H,23,27)(H,24,26)(H,28,29)/t12-,13-,15-,16-/m0/s1
• InChIKey: AMBKWKJGMIHTJR-SDADXPQNSA-N

Properties

• Density: 1.201g/cm³ (Cal.)
• Boiling point: 749.597°C at 760 mmHg (Cal.)
• Flash point: 407.142°C (Cal.)
• Refractive index: 1.546 (Cal.)