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Basic information
- Standard SMILES
CC(C)(C)OC(=O)NCCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(N)[C@H]2SC1- InChIKey
HUIKNQIWAORBFI-FFFFSGIJSA-N- Molecular formula
- C16H23N7O5S2
- Average molar mass
- 457.5 g/mol
- Monoisotopic mass
- 457.12020921
Names & identifiers
- Preferred name
- 7-amino-3-[1-(2-tert-butoxycarbonylaminoethyl)-1H-tetrazol-5-yl]thiomethyl-3-cephem-4-carboxylic acid
- IUPAC
- (6R)-7-amino-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Names & synonyms
SCHEMBL10828493HUIKNQIWAORBFI-FFFFSGIJSA-N7-amino-3-[1-(2-tert-butoxycarbonylaminoethyl)- 1H-tetrazol-5-yl]thiomethyl-3-cephem-4-carboxylic acid7-amino-3-[1-(2-tert-butoxycarbonylaminoethyl)-1H- tetrazol-5-yl]thiomethyl-3-cephem-4-carboxylic acid7-amino-3-[1-(2-tert-butoxycarbonylaminoethyl)-1H-tetrazol-5-yl]thiomethyl-3-cephem-4-carboxylic acid
Database identifiers
- PubChem CID
- 70453053
Properties
Computed structural propertiesFilling in
- XLogP
- -3
- Topological polar surface area
- 216 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 9
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 744
Related reactions
10 records
Compound notes
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