CAS 100929-79-1|(2S)-3-(4-hydroxyphenyl)-2-[(2S)-2-[(2S)-2-formamido-4-(methylsulfanyl)butanamido]-4-methylpentanamido]propanoic acid; dicha|(2S)-3-(4-hydroxyphenyl)-2-[(2S)-2-[(2S)-2-formamido-4-(m...

General Information

Structure

Molecular Formula

C₃₃H₅₄N₄O₆S

Molecular Mass

634.87006

Exact Mass

634.37640647

Charge

InChI

InChI=1S/C21H31N3O6S.C12H23N/c1-13(2)10-17(23-19(27)16(22-12-25)8-9-31-3)20(28)24-18(21(29)30)11-14-4-6-15(26)7-5-14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-7,12-13,16-18,26H,8-11H2,1-3H3,(H,22,25)(H,23,27)(H,24,28)(H,29,30);11-13H,1-10H2/t16-,17-,18-;/m0./s1

InChIKey

KOUWIQGLHGEHHW-UVJOBNTFSA-N

Canonic Smiles

C1CCC(CC1)NC1CCCCC1.CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CC(C)C)NC=O

Isomeric Smiles

CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)NC(=O)[C@H](CCSC)NC=O.C1CCC(CC1)NC1CCCCC1

Calculated Properties

JChem

Acid pKa

3.7971156

H Acceptors

H Donor