61-24-5
(6R,7R)-3-[(ACETYLOXY)METHYL]-7-[[(5R)-5-AMINO-5-CARBOXYPENTANOYL]AMINO]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
Name(6R,7R)-3-[(ACETYLOXY)METHYL]-7-[[(5R)-5-AMINO-5-CARBOXYPENTANOYL]AMINO]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
1Identification
【Name】
(6R,7R)-3-[(ACETYLOXY)METHYL]-7-[[(5R)-5-AMINO-5-CARBOXYPENTANOYL]AMINO]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
【CAS】
【MDL】
MFCD01682044
【English Synonyms】
【Formula】
C16 H21 N3 O8 S
【MolWeight】
415.421
【Inchi】
InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1
【InChIKey】
InChIKey=HOKIDJSKDBPKTQ-GLXFQSAKSA-N
【SMILES】
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O
【MOL File】
(6R,7R)-3-[(ACETYLOX….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:4
H bond acceptor:11
XLogP3:-4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
(6R,7R)-3-[(ACETYLOXY)METHYL]-7-[[(5R)-5-AMINO-5-CARBOXYPENTANOYL]AMINO]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID.cml