(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

C16H17N3O5S — CID 70603790

About (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (PubChem CID 70603790) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
• PubChem CID: 70603790
• Molecular Formula: C16H17N3O5S
• Molecular Weight: 363.40 g/mol
• Exact Mass: 363.09
• IUPAC Name: (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
• SMILES: C=C1CS(=O)[C@H]2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O
• InChI: InChI=1S/C16H17N3O5S/c1-8-7-25(24)15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-12,15H,1,7,17H2,(H,18,20)(H,22,23)/t10?,11?,12?,15-,25?/m0/s1
• InChIKey: ITFVNKVJRZGWGL-ADQQAFJESA-N
• XLogP: -0.89
• TPSA: 129.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.40
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?

The IUPAC name of (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (CID 70603790) is (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?

The canonical SMILES for (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is C=C1CS(=O)[C@H]2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O.

What is the InChIKey of (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?

The InChIKey is ITFVNKVJRZGWGL-ADQQAFJESA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-8-7-25(24)15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-12,15H,1,7,17H2,(H,18,20)(H,22,23)/t10?,11?,12?,15-,25?/m0/s1.

What are the key properties of (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?

(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid has a molecular weight of 363.40 g/mol, XLogP of -0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is sourced from PubChem (CID 70603790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).