823202-99-9
(2S)-BETA-ALANYL-L-PROLYL-2,4-DIAMINO-N-(PHENYLMETHYL)BUTANAMIDE ACETATE
Name(2S)-BETA-ALANYL-L-PROLYL-2,4-DIAMINO-N-(PHENYLMETHYL)BUTANAMIDE ACETATE
FormulaC19 H29 N5 O3 . C2 H4 O2
1Identification
【Name】
(2S)-BETA-ALANYL-L-PROLYL-2,4-DIAMINO-N-(PHENYLMETHYL)BUTANAMIDE ACETATE
【CAS】
【MDL】
MFCD16621119
【English Synonyms】
【Formula】
C19 H29 N5 O3 . C2 H4 O2
【MolWeight】
435.522
【Inchi】
InChI=1S/C19H29N5O3.C2H4O2/c20-10-8-15(18(26)22-13-14-5-2-1-3-6-14)23-19(27)16-7-4-12-24(16)17(25)9-11-21;1-2(3)4/h1-3,5-6,15-16H,4,7-13,20-21H2,(H,22,26)(H,23,27);1H3,(H,3,4)/t15-,16-;/m0./s1
【InChIKey】
InChIKey=COUXNAIGHLPOME-MOGJOVFKSA-N
【SMILES】
CC(=O)O.c1ccc(cc1)CNC(=O)[C@H](CCN)NC(=O)[C@@H]2CCCN2C(=O)CCN
【MOL File】
(2S)-BETA-ALANYL-L-P….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:4
H bond acceptor:8
XLogP3:-1.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
(2S)-BETA-ALANYL-L-PROLYL-2,4-DIAMINO-N-(PHENYLMETHYL)BUTANAMIDE ACETATE.cml