3,3-Dimethyl-7-oxo-6-(2-phenoxyacetamido)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid

HCID 4731
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Basic information

Standard SMILES
CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O
InChIKey
BPLBGHOLXOTWMN-UHFFFAOYSA-N
Molecular formula
C16H18N2O5S
Average molar mass
350.4 g/mol
Monoisotopic mass
350.09364268

Overview

3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenoxyethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is a penicillin.

Names & identifiers

Preferred name
3,3-Dimethyl-7-oxo-6-(2-phenoxyacetamido)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
IUPAC
3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Names & synonyms

DTXSID908591403,3-Dimethyl-7-oxo-6-(2-phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid3,3-Dimethyl-7-oxo-6-(2-phenoxyacetamido)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acidRefChem:1065630DTXCID901966683,3-Dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acidOracillineOrocillinPenicillanic acid, 6-phenoxyacetamido-PEN VOprea1_658892
Show more names
Oprea1_777083REGID_for_CID_4731MLS000703719SCHEMBL9706988CHEMBL1711169CHEBI:94454BPLBGHOLXOTWMN-UHFFFAOYSA-NHMS2677L13

Database identifiers

PubChem CID
4731
DTXSID
DTXSID90859140
ChEMBL
CHEMBL1711169
ChEBI
CHEBI:94454
Nikkaji
J25.704D

Properties

Computed structural properties

XLogP
2.1
Topological polar surface area
121 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
6
Rotatable bonds
5
Heavy atoms
24

Experimental & physicochemical properties

DrugsPharmaceuticals

Related reactions

3 records
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Compound notes

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