4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- (2S,5R,6R)-, compd. with 2-(diethylamino)ethyl 4-aminobenzoate, hydrate (1:1:1)

CAS Registry Number®

6130-64-9
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CAS Name

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- (2S,5R,6R)-, compd. with 2-(diethylamino)ethyl 4-aminobenzoate, hydrate (1:1:1)

Molecular Formula

C16H18N2O4S.C13H20N2O2.H2O

Cite this Page

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- (2S,5R,6R)-, compd. with 2-(diethylamino)ethyl 4-aminobenzoate, hydrate (1:1:1).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=6130-64-9 (retrieved 2024-04-19) (CAS RN: 6130-64-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C16H18N2O4S.C13H20N2O2.H2O/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3;1H2/t11-,12+,14-;;/m1../s1

InChIKey

InChIKey=KZDCMKVLEYCGQX-UDPGNSCCSA-N

SMILES

C(O)(=O)[C@@H]1N2[C@@]([C@H](NC(CC3=CC=CC=C3)=O)C2=O)(SC1(C)C)[H].C(OCCN(CC)CC)(=O)C1=CC=C(N)C=C1.O

Canonical SMILES

O=C(OCCN(CC)CC)C1=CC=C(N)C=C1.O=C(O)C1N2C(=O)C(NC(=O)CC=3C=CC=CC3)C2SC1(C)C.O

Other Names for this Substance

  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- (2S,5R,6R)-, compd. with 2-(diethylamino)ethyl 4-aminobenzoate, hydrate (1:1:1)
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-, compd. with 2-(diethylamino)ethyl p-aminobenzoate (1:1), monohydrate
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- [2S-(2α,5α,6β)]-, compd. with 2-(diethylamino)ethyl 4-aminobenzoate (1:1), monohydrate
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- (2S,5R,6R)-, compd. with 2-(diethylamino)ethyl 4-aminobenzoate (1:1), monohydrate
  • Benzoic acid, p-amino-, 2-(diethylamino)ethyl ester, mono[3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate], monohydrate

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Deleted or Replaced CAS Registry Numbers

8046-81-9, 8048-85-9, 8049-40-9, 19696-42-5, 56532-61-7, 56829-50-6, 62476-67-9

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