(2S,5R,6S)-2-formamido-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

About (2S,5R,6S)-2-formamido-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6S)-2-formamido-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 56606498) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is (2S,5R,6S)-2-formamido-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name	(2S,5R,6S)-2-formamido-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID	56606498
Molecular Formula	C17H19N3O6S
Molecular Weight	393.42 g/mol
Exact Mass	393.10
IUPAC Name	(2S,5R,6S)-2-formamido-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	CC1(C)S[C@@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C@@]1(NC=O)C(=O)O
InChI	InChI=1S/C17H19N3O6S/c1-16(2)17(15(24)25,18-9-21)20-13(23)12(14(20)27-16)19-11(22)8-26-10-6-4-3-5-7-10/h3-7,9,12,14H,8H2,1-2H3,(H,18,21)(H,19,22)(H,24,25)/t12-,14+,17-/m0/s1
InChIKey	WEOXFNQJBHLNNK-QEORTHHSSA-N
XLogP	-0.23
TPSA	125.04 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.42
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-2-formamido-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6S)-2-formamido-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 56606498) is (2S,5R,6S)-2-formamido-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6S)-2-formamido-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6S)-2-formamido-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C@@]1(NC=O)C(=O)O.

What is the InChIKey of (2S,5R,6S)-2-formamido-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is WEOXFNQJBHLNNK-QEORTHHSSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-16(2)17(15(24)25,18-9-21)20-13(23)12(14(20)27-16)19-11(22)8-26-10-6-4-3-5-7-10/h3-7,9,12,14H,8H2,1-2H3,(H,18,21)(H,19,22)(H,24,25)/t12-,14+,17-/m0/s1.

What are the key properties of (2S,5R,6S)-2-formamido-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6S)-2-formamido-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 393.42 g/mol, XLogP of -0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6S)-2-formamido-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 56606498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).