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

C16H17N3O4S — CID 125277641

IUPAC(2S,6R,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
SMILESC=C1CS[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@@H]1C(=O)O
InChIInChI=1S/C16H17N3O4S/c1-8-7-24-15-11(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+/m0/s1
InChIKeyLROYCRSHQNGOQU-OZTPJHRESA-N
MW347.40 g/mol
LogP0.10
Rot. Bonds4

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

(2S,6R,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (PubChem CID 125277641) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is (2S,6R,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,6R,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
PubChem CID125277641
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name(2S,6R,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
SMILESC=C1CS[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@@H]1C(=O)O
InChIInChI=1S/C16H17N3O4S/c1-8-7-24-15-11(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+/m0/s1
InChIKeyLROYCRSHQNGOQU-OZTPJHRESA-N
XLogP0.10
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,6R,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 18594532
(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
2-amino-N-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylacetamide
CID 70504431
(7S)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 2729206
(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22813341
(6S)-7-(butanoylamino)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 18594536
(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23566
(5S,6S)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 16760290
(2R,5R,6R)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 40540704
acetic acid;(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70301659
(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride
CID 23623935
bis((6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);dihydrate
CID 67382637

Frequently Asked Questions

What is the IUPAC name of (2S,6R,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The IUPAC name of (2S,6R,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (CID 125277641) is (2S,6R,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.
What is the SMILES notation for (2S,6R,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The canonical SMILES for (2S,6R,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is C=C1CS[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@@H]1C(=O)O.
What is the InChIKey of (2S,6R,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The InChIKey is LROYCRSHQNGOQU-OZTPJHRESA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(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+/m0/s1.
What are the key properties of (2S,6R,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
(2S,6R,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid has a molecular weight of 347.40 g/mol, XLogP of 0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is sourced from PubChem (CID 125277641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).