(6S)-3-(ethoxycarbonylamino)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6S)-3-(ethoxycarbonylamino)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(ethoxycarbonylamino)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54310502) has the molecular formula C19H19N3O8S and a molecular weight of 449.44 g/mol. Its IUPAC name is (6S)-3-(ethoxycarbonylamino)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6S)-3-(ethoxycarbonylamino)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	54310502
Molecular Formula	C19H19N3O8S
Molecular Weight	449.44 g/mol
Exact Mass	449.09
IUPAC Name	(6S)-3-(ethoxycarbonylamino)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CCOC(=O)NC1=C(C(=O)O)N2C(=O)C(NC(=O)C(OC=O)c3ccccc3)[C@@H]2SC1
InChI	InChI=1S/C19H19N3O8S/c1-2-29-19(28)20-11-8-31-17-12(16(25)22(17)13(11)18(26)27)21-15(24)14(30-9-23)10-6-4-3-5-7-10/h3-7,9,12,14,17H,2,8H2,1H3,(H,20,28)(H,21,24)(H,26,27)/t12?,14?,17-/m0/s1
InChIKey	SKNMVQVVPKOYCC-AJUCZRQESA-N
XLogP	0.34
TPSA	151.34 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.44
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(ethoxycarbonylamino)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-(ethoxycarbonylamino)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54310502) is (6S)-3-(ethoxycarbonylamino)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-(ethoxycarbonylamino)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-(ethoxycarbonylamino)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOC(=O)NC1=C(C(=O)O)N2C(=O)C(NC(=O)C(OC=O)c3ccccc3)[C@@H]2SC1.

What is the InChIKey of (6S)-3-(ethoxycarbonylamino)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SKNMVQVVPKOYCC-AJUCZRQESA-N. The full InChI is InChI=1S/C19H19N3O8S/c1-2-29-19(28)20-11-8-31-17-12(16(25)22(17)13(11)18(26)27)21-15(24)14(30-9-23)10-6-4-3-5-7-10/h3-7,9,12,14,17H,2,8H2,1H3,(H,20,28)(H,21,24)(H,26,27)/t12?,14?,17-/m0/s1.

What are the key properties of (6S)-3-(ethoxycarbonylamino)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-(ethoxycarbonylamino)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 449.44 g/mol, XLogP of 0.34, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(ethoxycarbonylamino)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54310502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).