81651-19-6
(2S,5R,6R)-6-[[(2R)-AMINO-3-(4-HYDROXYPHENYL)-1-OXOPROPYL]AMINO]-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTAINE-2-CARBOXYLIC ACID
Name
(2S,5R,6R)-6-[[(2R)-AMINO-3-(4-HYDROXYPHENYL)-1-OXOPROPYL]AMINO]-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTAINE-2-CARBOXYLIC ACID
Formula
C17 H21 N3 O5 S
MolWeight
379.435
1Identification
【Name】
(2S,5R,6R)-6-[[(2R)-AMINO-3-(4-HYDROXYPHENYL)-1-OXOPROPYL]AMINO]-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTAINE-2-CARBOXYLIC ACID
【CAS】
【MDL】
MFCD12031411
【English Synonyms】
【Formula】
C17 H21 N3 O5 S
【MolWeight】
379.435
【Inchi】
InChI=1S/C17H21N3O5S/c1-17(2)12(16(24)25)20-14(23)11(15(20)26-17)19-13(22)10(18)7-8-3-5-9(21)6-4-8/h3-6,10-12,15,21H,7,18H2,1-2H3,(H,19,22)(H,24,25)/t10-,11-,12+,15-/m1/s1
【InChIKey】
InChIKey=NTJLYLVPQNMYTA-MCYUEQNJSA-N
【SMILES】
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](Cc3ccc(cc3)O)N)C(=O)O)C
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:4
H bond acceptor:8
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
(2S,5R,6R)-6-[[(2R)-AMINO-3-(4-HYDROXYPHENYL)-1-OXOPROPYL]AMINO]-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTAINE-2-CARBOXYLIC ACID.cml
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