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

C19H18N2O8S2 — CID 57138372

IUPAC(6S)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)Oc1ccc(C(=O)SCC2=C(C(=O)O)N3C(=O)C(N)[C@@H]3SC2)cc1OC(C)=O
InChIInChI=1S/C19H18N2O8S2/c1-8(22)28-12-4-3-10(5-13(12)29-9(2)23)19(27)31-7-11-6-30-17-14(20)16(24)21(17)15(11)18(25)26/h3-5,14,17H,6-7,20H2,1-2H3,(H,25,26)/t14?,17-/m0/s1
InChIKeyCARHAGCULBBMBK-JRZJBTRGSA-N
MW466.49 g/mol
LogP0.99
Rot. Bonds6

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

(6S)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57138372) has the molecular formula C19H18N2O8S2 and a molecular weight of 466.49 g/mol. Its IUPAC name is (6S)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57138372
Molecular FormulaC19H18N2O8S2
Molecular Weight466.49 g/mol
Exact Mass466.05
IUPAC Name(6S)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)Oc1ccc(C(=O)SCC2=C(C(=O)O)N3C(=O)C(N)[C@@H]3SC2)cc1OC(C)=O
InChIInChI=1S/C19H18N2O8S2/c1-8(22)28-12-4-3-10(5-13(12)29-9(2)23)19(27)31-7-11-6-30-17-14(20)16(24)21(17)15(11)18(25)26/h3-5,14,17H,6-7,20H2,1-2H3,(H,25,26)/t14?,17-/m0/s1
InChIKeyCARHAGCULBBMBK-JRZJBTRGSA-N
XLogP0.99
TPSA153.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88652145
(6R,7R)-7-amino-3-[2-(3,4-diacetyloxyphenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70368259
tert-butyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 67861274
(6S)-7-amino-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70390683
(6S)-7-amino-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54050680
(6R)-7-amino-8-oxo-3-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425567
(6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid
CID 88783843
(6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid;dihydrate
CID 173424976
(6R,7R)-7-amino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70605941
S-[(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl] furan-2-carbothioate
CID 23522070
(6R,7R)-7-amino-3-[(2-methyl-6-oxopyran-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67941354
(6R)-7-amino-3-[(4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70423604

Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57138372) is (6S)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)Oc1ccc(C(=O)SCC2=C(C(=O)O)N3C(=O)C(N)[C@@H]3SC2)cc1OC(C)=O.
What is the InChIKey of (6S)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is CARHAGCULBBMBK-JRZJBTRGSA-N. The full InChI is InChI=1S/C19H18N2O8S2/c1-8(22)28-12-4-3-10(5-13(12)29-9(2)23)19(27)31-7-11-6-30-17-14(20)16(24)21(17)15(11)18(25)26/h3-5,14,17H,6-7,20H2,1-2H3,(H,25,26)/t14?,17-/m0/s1.
What are the key properties of (6S)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 466.49 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57138372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).