(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H18N2O5S — CID 57265891

IUPAC(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@H]1S[C@H]2C(NC(=O)Cc3ccccc3)C(=O)N2C(C(=O)O)=C1C
InChIInChI=1S/C17H18N2O5S/c1-9-13(16(22)23)19-14(21)12(15(19)25-17(9)24-2)18-11(20)8-10-6-4-3-5-7-10/h3-7,12,15,17H,8H2,1-2H3,(H,18,20)(H,22,23)/t12?,15-,17-/m0/s1
InChIKeyCOHXILFGQMQFJA-GQHGFMKCSA-N
MW362.41 g/mol
LogP0.96
Rot. Bonds5

About (4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57265891) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is (4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57265891
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@H]1S[C@H]2C(NC(=O)Cc3ccccc3)C(=O)N2C(C(=O)O)=C1C
InChIInChI=1S/C17H18N2O5S/c1-9-13(16(22)23)19-14(21)12(15(19)25-17(9)24-2)18-11(20)8-10-6-4-3-5-7-10/h3-7,12,15,17H,8H2,1-2H3,(H,18,20)(H,22,23)/t12?,15-,17-/m0/s1
InChIKeyCOHXILFGQMQFJA-GQHGFMKCSA-N
XLogP0.96
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57051575
benzhydryl (4S,6R,7S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12774965
(6S,8R,9R)-4,5-dimethyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid
CID 57230372
benzyl (4S,6S,7S)-7-[[2-(2-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70533266
benzhydryl (4S,6S,7S)-7-[[2-(4-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70532825
(4-methoxyphenyl)methyl (4S,6R,7S)-4-methoxy-7-[[2-[2-[(4-methoxyphenyl)methoxycarbonyl]phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70532439
(6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-5-trimethylsilyl-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid
CID 54325284
(6R,8R,9R)-5-ethoxy-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid
CID 54061246
(6S)-3-iodo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54287524
(1R,2R,4R,5R,10S)-6-oxo-5-[(2-phenylacetyl)amino]-13-oxa-3-thia-7-azatetracyclo[8.2.1.02,9.04,7]trideca-8,11-diene-8-carboxylic acid
CID 10022896
methyl (6R,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12784164
(6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56621156

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57265891) is (4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@H]1S[C@H]2C(NC(=O)Cc3ccccc3)C(=O)N2C(C(=O)O)=C1C.
What is the InChIKey of (4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is COHXILFGQMQFJA-GQHGFMKCSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-9-13(16(22)23)19-14(21)12(15(19)25-17(9)24-2)18-11(20)8-10-6-4-3-5-7-10/h3-7,12,15,17H,8H2,1-2H3,(H,18,20)(H,22,23)/t12?,15-,17-/m0/s1.
What are the key properties of (4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 362.41 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57265891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).