asparagylmethionyl-α-glutamylthreonylhistidyltyrosylleucyl-α-aspartylalanylleucylalanylasparagylisoleucylasparagylglutamic acid

• ChemBase ID: 796170
• Molecular Formular: C74H114N20O27S
• Molecular Mass: 1747.87976
• Monoisotopic Mass: 1746.78829949
• SMILES: N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CC(=O)N)[C@@H](C)CC)CC(=O)N)C)CC(C)C)C)CC(=O)O)CC(C)C)Cc1ccc(O)cc1)Cc1c[nH]cn1)[C@H](O)C)CCC(=O)O)CCSC)CC(=O)N
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CC(=O)N)[C@H](CC)C)CC(=O)N)C)CC(C)C)C)CC(=O)O)CC(C)C)Cc1ccc(cc1)O)Cc1nc[nH]c1)[C@H](O)C)CCC(=O)O)NC(=O)[C@H](CC(=O)N)N
• InChI: InChI=1S/C74H114N20O27S/c1-11-34(6)58(72(118)92-49(27-53(77)98)70(116)85-44(74(120)121)17-19-56(102)103)93-71(117)50(28-54(78)99)87-61(107)36(8)81-65(111)45(22-32(2)3)86-60(106)35(7)82-66(112)51(29-57(104)105)90-67(113)46(23-33(4)5)88-68(114)47(24-38-12-14-40(96)15-13-38)89-69(115)48(25-39-30-79-31-80-39)91-73(119)59(37(9)95)94-64(110)42(16-18-55(100)101)84-63(109)43(20-21-122-10)83-62(108)41(75)26-52(76)97/h12-15,30-37,41-51,58-59,95-96H,11,16-29,75H2,1-10H3,(H2,76,97)(H2,77,98)(H2,78,99)(H,79,80)(H,81,111)(H,82,112)(H,83,108)(H,84,109)(H,85,116)(H,86,106)(H,87,107)(H,88,114)(H,89,115)(H,90,113)(H,91,119)(H,92,118)(H,93,117)(H,94,110)(H,100,101)(H,102,103)(H,104,105)(H,120,121)/t34-,35-,36-,37+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,58-,59-/m0/s1
• InChIKey: QXOZAFCEAZNPAV-XSLCETMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: asparagylmethionyl-α-glutamylthreonylhistidyltyrosylleucyl-α-aspartylalanylleucylalanylasparagylisoleucylasparagylglutamic acid
• IUPAC Traditional name: asparagylmethionyl-α-glutamylthreonylhistidyltyrosylleucyl-α-aspartylalanylleucylalanylasparagylisoleucylasparagylglutamic acid
• Synonyms: N-METHYL-D-ALANINE

Database IDs

• CAS Number: 29475-64-7

CALCULATED PROPERTIES

• Acid pKa: 2.8386807
• H Acceptors: 29
• H Donor: 25
• LogD (pH = 5.5): -16.83561
• LogD (pH = 7.4): -21.081816
• Log P: -13.51231
• Molar Refractivity: 421.4408 cm^3
• Polarizability: 165.82126 Å^3
• Polar Surface Area: 781.03 Å^2
• Rotatable Bonds: 57
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%