(6S)-3-(2-carboxyethenyl)-7-[(2-methyl-2-phenylpropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20N2O6S — CID 54359548

IUPAC(6S)-3-(2-carboxyethenyl)-7-[(2-methyl-2-phenylpropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C)(C(=O)NC1C(=O)N2C(C(=O)O)=C(C=CC(=O)O)CS[C@@H]12)c1ccccc1
InChIInChI=1S/C20H20N2O6S/c1-20(2,12-6-4-3-5-7-12)19(28)21-14-16(25)22-15(18(26)27)11(8-9-13(23)24)10-29-17(14)22/h3-9,14,17H,10H2,1-2H3,(H,21,28)(H,23,24)(H,26,27)/t14?,17-/m0/s1
InChIKeyULNPSDZSRBNTRK-JRZJBTRGSA-N
MW416.46 g/mol
LogP1.34
Rot. Bonds6

About (6S)-3-(2-carboxyethenyl)-7-[(2-methyl-2-phenylpropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(2-carboxyethenyl)-7-[(2-methyl-2-phenylpropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54359548) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is (6S)-3-(2-carboxyethenyl)-7-[(2-methyl-2-phenylpropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-(2-carboxyethenyl)-7-[(2-methyl-2-phenylpropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54359548
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name(6S)-3-(2-carboxyethenyl)-7-[(2-methyl-2-phenylpropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C)(C(=O)NC1C(=O)N2C(C(=O)O)=C(C=CC(=O)O)CS[C@@H]12)c1ccccc1
InChIInChI=1S/C20H20N2O6S/c1-20(2,12-6-4-3-5-7-12)19(28)21-14-16(25)22-15(18(26)27)11(8-9-13(23)24)10-29-17(14)22/h3-9,14,17H,10H2,1-2H3,(H,21,28)(H,23,24)(H,26,27)/t14?,17-/m0/s1
InChIKeyULNPSDZSRBNTRK-JRZJBTRGSA-N
XLogP1.34
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6S)-3-(2-carboxyethenyl)-7-[(2-methyl-2-phenylpropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R)-7-amino-3-(2-carboxyethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154411452
(6S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56615926
(6R)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88625710
sodium (6S)-3-(2-carboxyethenyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70638945
3-[(Z)-2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 143003583
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70597247
(6R)-7-formamido-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88815718
(6R,7R)-7-[[2-(2-carboxyphenyl)acetyl]amino]-3-[(E)-ethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820322
(6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57043875
benzhydryl (6R)-7-acetamido-3-(3-methoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131711010
(6S,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70447050
(6R,7R)-7-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 156619438

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(2-carboxyethenyl)-7-[(2-methyl-2-phenylpropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-3-(2-carboxyethenyl)-7-[(2-methyl-2-phenylpropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54359548) is (6S)-3-(2-carboxyethenyl)-7-[(2-methyl-2-phenylpropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-3-(2-carboxyethenyl)-7-[(2-methyl-2-phenylpropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-3-(2-carboxyethenyl)-7-[(2-methyl-2-phenylpropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C(=O)NC1C(=O)N2C(C(=O)O)=C(C=CC(=O)O)CS[C@@H]12)c1ccccc1.
What is the InChIKey of (6S)-3-(2-carboxyethenyl)-7-[(2-methyl-2-phenylpropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is ULNPSDZSRBNTRK-JRZJBTRGSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-20(2,12-6-4-3-5-7-12)19(28)21-14-16(25)22-15(18(26)27)11(8-9-13(23)24)10-29-17(14)22/h3-9,14,17H,10H2,1-2H3,(H,21,28)(H,23,24)(H,26,27)/t14?,17-/m0/s1.
What are the key properties of (6S)-3-(2-carboxyethenyl)-7-[(2-methyl-2-phenylpropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-3-(2-carboxyethenyl)-7-[(2-methyl-2-phenylpropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 416.46 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(2-carboxyethenyl)-7-[(2-methyl-2-phenylpropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54359548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).