(7R)-3-acetyl-7-(4-carboxybutanoylamino)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H18N2O7S — CID 174427970

IUPAC(7R)-3-acetyl-7-(4-carboxybutanoylamino)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCC(=O)O)C2SC1C
InChIInChI=1S/C15H18N2O7S/c1-6(18)10-7(2)25-14-11(13(22)17(14)12(10)15(23)24)16-8(19)4-3-5-9(20)21/h7,11,14H,3-5H2,1-2H3,(H,16,19)(H,20,21)(H,23,24)/t7?,11-,14?/m1/s1
InChIKeySHUDLCCPQRNSNZ-MIJJTYSQSA-N
MW370.38 g/mol
LogP-0.04
Rot. Bonds7

About (7R)-3-acetyl-7-(4-carboxybutanoylamino)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-3-acetyl-7-(4-carboxybutanoylamino)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 174427970) has the molecular formula C15H18N2O7S and a molecular weight of 370.38 g/mol. Its IUPAC name is (7R)-3-acetyl-7-(4-carboxybutanoylamino)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(7R)-3-acetyl-7-(4-carboxybutanoylamino)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID174427970
Molecular FormulaC15H18N2O7S
Molecular Weight370.38 g/mol
Exact Mass370.08
IUPAC Name(7R)-3-acetyl-7-(4-carboxybutanoylamino)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCC(=O)O)C2SC1C
InChIInChI=1S/C15H18N2O7S/c1-6(18)10-7(2)25-14-11(13(22)17(14)12(10)15(23)24)16-8(19)4-3-5-9(20)21/h7,11,14H,3-5H2,1-2H3,(H,16,19)(H,20,21)(H,23,24)/t7?,11-,14?/m1/s1
InChIKeySHUDLCCPQRNSNZ-MIJJTYSQSA-N
XLogP-0.04
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (7R)-3-acetyl-7-(4-carboxybutanoylamino)-4-methyl-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

(6S)-3-(acetyloxymethyl)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18650185
(6R,7R)-3-(carbamoyloxymethyl)-7-(5-carboxypentanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 11281052
(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)-3-methyl-8-oxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154418459
7-[(5-carboxy-5-hydroxypentanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 85140449
(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
(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
(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
(6S,7R)-3-(acetyloxymethyl)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 640442
(6S)-3-(methoxymethyl)-8-oxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54189631
(6S,7R)-7-(3-chloropropanoylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54096352
(5S,6S,8R,9R)-5-butyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid
CID 54184669

Frequently Asked Questions

What is the IUPAC name of (7R)-3-acetyl-7-(4-carboxybutanoylamino)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (7R)-3-acetyl-7-(4-carboxybutanoylamino)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 174427970) is (7R)-3-acetyl-7-(4-carboxybutanoylamino)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (7R)-3-acetyl-7-(4-carboxybutanoylamino)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (7R)-3-acetyl-7-(4-carboxybutanoylamino)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCC(=O)O)C2SC1C.
What is the InChIKey of (7R)-3-acetyl-7-(4-carboxybutanoylamino)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is SHUDLCCPQRNSNZ-MIJJTYSQSA-N. The full InChI is InChI=1S/C15H18N2O7S/c1-6(18)10-7(2)25-14-11(13(22)17(14)12(10)15(23)24)16-8(19)4-3-5-9(20)21/h7,11,14H,3-5H2,1-2H3,(H,16,19)(H,20,21)(H,23,24)/t7?,11-,14?/m1/s1.
What are the key properties of (7R)-3-acetyl-7-(4-carboxybutanoylamino)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(7R)-3-acetyl-7-(4-carboxybutanoylamino)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 370.38 g/mol, XLogP of -0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-acetyl-7-(4-carboxybutanoylamino)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 174427970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).