(3S)-4-[[(1S)-1-[[(2S)-2-[[(2S)-2-Acetamido-3-Methyl-Butanoyl]Amino]-3-Methyl-Butanoyl]-[(3S,4S)-4-Amino-3-Hydroxy-6-Methyl-Heptanoyl]Carbamoyl]Ethyl]Amino]-3-Hydroxy-6-Methyl-Heptanoic Acid
[CAS# 56093-98-2]

Identification

• Name: (3S)-4-[[(1S)-1-[[(2S)-2-[[(2S)-2-Acetamido-3-Methyl-Butanoyl]Amino]-3-Methyl-Butanoyl]-[(3S,4S)-4-Amino-3-Hydroxy-6-Methyl-Heptanoyl]Carbamoyl]Ethyl]Amino]-3-Hydroxy-6-Methyl-Heptanoic Acid
• Synonyms: (3S)-4-[[(1S)-2-[[(2S)-2-[[(2S)-2-Acetamido-3-Methyl-Butanoyl]Amino]-3-Methyl-Butanoyl]-[(3S,4S)-4-Amino-3-Hydroxy-6-Methyl-Heptanoyl]Amino]-1-Methyl-2-Oxo-Ethyl]Amino]-3-Hydroxy-6-Methyl-Heptanoic Acid; (3S)-4-[[(1S)-2-[[(2S)-2-[[(2S)-2-Acetamido-3-Methyl-1-Oxobutyl]Amino]-3-Methyl-1-Oxobutyl]-[(3S,4S)-4-Amino-3-Hydroxy-6-Methyl-1-Oxoheptyl]Amino]-1-Methyl-2-Oxoethyl]Amino]-3-Hydroxy-6-Methylheptanoic Acid; (3S)-4-[[(1S)-2-[[(2S)-2-[[(2S)-2-Acetamido-3-Methyl-Butanoyl]Amino]-3-Methyl-Butanoyl]-[(3S,4S)-4-Amino-3-Hydroxy-6-Methyl-Heptanoyl]Amino]-2-Keto-1-Methyl-Ethyl]Amino]-3-Hydroxy-6-Methyl-Enanthic Acid
• Molecular Formula: C₃₁H₅₇N₅O₉
• Molecular Weight: 643.82
• CAS Registry Number: 56093-98-2
• SMILES: [C@H](C(=O)N(C(C[C@@H]([C@H](CC(C)C)N)O)=O)C([C@@H](NC([C@@H](NC(=O)C)C(C)C)=O)C(C)C)=O)(NC(CC(C)C)[C@H](CC(=O)O)O)C
• InChI: 1S/C31H57N5O9/c1-15(2)11-21(32)23(38)13-25(40)36(30(44)19(9)33-22(12-16(3)4)24(39)14-26(41)42)31(45)28(18(7)8)35-29(43)27(17(5)6)34-20(10)37/h15-19,21-24,27-28,33,38-39H,11-14,32H2,1-10H3,(H,34,37)(H,35,43)(H,41,42)/t19-,21-,22?,23-,24-,27-,28-/m0/s1
• InChIKey: BCPDBSZPXWSVHR-BAIOGQDRSA-N

Properties

• Density: 1.156g/cm³ (Cal.)