(6R)-3-(acetylsulfanylmethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-4-carboxylic acid

C18H20N2O6S2 — CID 88823327

IUPAC(6R)-3-(acetylsulfanylmethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-4-carboxylic acid
SMILESCC(=O)SCC1CN2C(=O)C(NC(=O)C(O)c3ccccc3)[C@H]2SC1C(=O)O
InChIInChI=1S/C18H20N2O6S2/c1-9(21)27-8-11-7-20-16(24)12(17(20)28-14(11)18(25)26)19-15(23)13(22)10-5-3-2-4-6-10/h2-6,11-14,17,22H,7-8H2,1H3,(H,19,23)(H,25,26)/t11?,12?,13?,14?,17-/m1/s1
InChIKeyGHBQWJMZYHTWSD-OJBJXQFVSA-N
MW424.50 g/mol
LogP0.47
Rot. Bonds6

About (6R)-3-(acetylsulfanylmethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-4-carboxylic acid

(6R)-3-(acetylsulfanylmethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-4-carboxylic acid (PubChem CID 88823327) has the molecular formula C18H20N2O6S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is (6R)-3-(acetylsulfanylmethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-4-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-(acetylsulfanylmethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-4-carboxylic acid
PubChem CID88823327
Molecular FormulaC18H20N2O6S2
Molecular Weight424.50 g/mol
Exact Mass424.08
IUPAC Name(6R)-3-(acetylsulfanylmethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-4-carboxylic acid
SMILESCC(=O)SCC1CN2C(=O)C(NC(=O)C(O)c3ccccc3)[C@H]2SC1C(=O)O
InChIInChI=1S/C18H20N2O6S2/c1-9(21)27-8-11-7-20-16(24)12(17(20)28-14(11)18(25)26)19-15(23)13(22)10-5-3-2-4-6-10/h2-6,11-14,17,22H,7-8H2,1H3,(H,19,23)(H,25,26)/t11?,12?,13?,14?,17-/m1/s1
InChIKeyGHBQWJMZYHTWSD-OJBJXQFVSA-N
XLogP0.47
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S,6S,7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
CID 57113023
(6S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 18594532
(7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 118410309
(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22814242
(1R,4R,5R,8R)-4-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
CID 15117624
(2S)-2-hydroxy-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-phenylacetamide
CID 97237159
sodium;(6R,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;acetate
CID 175430907
N-[1-(cyclopropylmethyl)piperidin-4-yl]-2-hydroxy-2-phenylacetamide
CID 139005711
(2R)-N-(1-benzylpiperidin-4-yl)-2-hydroxy-2-phenylacetamide
CID 118541642
S-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665932
N-(2,3-dihydro-1H-inden-1-yl)-2-hydroxy-2-phenylacetamide
CID 110882312
(6R,7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90675373

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(acetylsulfanylmethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-4-carboxylic acid?
The IUPAC name of (6R)-3-(acetylsulfanylmethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-4-carboxylic acid (CID 88823327) is (6R)-3-(acetylsulfanylmethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-4-carboxylic acid.
What is the SMILES notation for (6R)-3-(acetylsulfanylmethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-4-carboxylic acid?
The canonical SMILES for (6R)-3-(acetylsulfanylmethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-4-carboxylic acid is CC(=O)SCC1CN2C(=O)C(NC(=O)C(O)c3ccccc3)[C@H]2SC1C(=O)O.
What is the InChIKey of (6R)-3-(acetylsulfanylmethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-4-carboxylic acid?
The InChIKey is GHBQWJMZYHTWSD-OJBJXQFVSA-N. The full InChI is InChI=1S/C18H20N2O6S2/c1-9(21)27-8-11-7-20-16(24)12(17(20)28-14(11)18(25)26)19-15(23)13(22)10-5-3-2-4-6-10/h2-6,11-14,17,22H,7-8H2,1H3,(H,19,23)(H,25,26)/t11?,12?,13?,14?,17-/m1/s1.
What are the key properties of (6R)-3-(acetylsulfanylmethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-4-carboxylic acid?
(6R)-3-(acetylsulfanylmethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-4-carboxylic acid has a molecular weight of 424.50 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(acetylsulfanylmethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-4-carboxylic acid is sourced from PubChem (CID 88823327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).