7-[2-Amino(cyclohexa-1,4-dien-1-yl)acetamido]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

HCID 2647

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Basic information

Standard SMILES: COC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1
InChIKey: RDMOROXKXONCAL-UHFFFAOYSA-N
Molecular formula: C16H19N3O5S
Average molar mass: 365.4 g/mol
Monoisotopic mass: 365.10454189

Names & identifiers

Preferred name: 7-[2-Amino(cyclohexa-1,4-dien-1-yl)acetamido]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
IUPAC: 7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Names & synonyms

DTXSID908606357-[2-Amino(cyclohexa-1,4-dien-1-yl)acetamido]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid7-[2-Amino-2-(cyclohexa-1,4-dien-1-yl)acetamido]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Database identifiers

PubChem CID: 2647
DTXSID: DTXSID90860635

Properties

Computed structural properties

XLogP: -2.3
Topological polar surface area: 147 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 5
Heavy atoms: 25
Formal charge: 0
Complexity: 715

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