(6S)-3-(acetamidocarbamoyl)-7-[(2-carboxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H18N4O8S — CID 54143415

IUPAC(6S)-3-(acetamidocarbamoyl)-7-[(2-carboxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)NNC(=O)C1=C(C(=O)O)N2C(=O)C(NC(=O)C(C(=O)O)c3ccccc3)[C@@H]2SC1
InChIInChI=1S/C19H18N4O8S/c1-8(24)21-22-14(25)10-7-32-17-12(16(27)23(17)13(10)19(30)31)20-15(26)11(18(28)29)9-5-3-2-4-6-9/h2-6,11-12,17H,7H2,1H3,(H,20,26)(H,21,24)(H,22,25)(H,28,29)(H,30,31)/t11?,12?,17-/m0/s1
InChIKeyOCRAYKBFLVSMGP-MFGLSYLJSA-N
MW462.44 g/mol
LogP-1.24
Rot. Bonds6

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

(6S)-3-(acetamidocarbamoyl)-7-[(2-carboxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54143415) has the molecular formula C19H18N4O8S and a molecular weight of 462.44 g/mol. Its IUPAC name is (6S)-3-(acetamidocarbamoyl)-7-[(2-carboxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-(acetamidocarbamoyl)-7-[(2-carboxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54143415
Molecular FormulaC19H18N4O8S
Molecular Weight462.44 g/mol
Exact Mass462.08
IUPAC Name(6S)-3-(acetamidocarbamoyl)-7-[(2-carboxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)NNC(=O)C1=C(C(=O)O)N2C(=O)C(NC(=O)C(C(=O)O)c3ccccc3)[C@@H]2SC1
InChIInChI=1S/C19H18N4O8S/c1-8(24)21-22-14(25)10-7-32-17-12(16(27)23(17)13(10)19(30)31)20-15(26)11(18(28)29)9-5-3-2-4-6-9/h2-6,11-12,17H,7H2,1H3,(H,20,26)(H,21,24)(H,22,25)(H,28,29)(H,30,31)/t11?,12?,17-/m0/s1
InChIKeyOCRAYKBFLVSMGP-MFGLSYLJSA-N
XLogP-1.24
TPSA182.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 5-1.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

(6S)-7-[(2-carboxy-2-phenylacetyl)amino]-3-cyclohexyloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22789281
(6R)-3-acetamido-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70636038
tert-butyl (6R)-3-(acetamidocarbamoyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154425392
(6R,7R)-7-[(2-carboxy-2-phenylacetyl)amino]-3-(ethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 151560668
acetic acid;(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70301659
(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride
CID 23623935
(6S)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
CID 88843485
(7S)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 2729206
(6R,7R)-3-(acetyloxymethyl)-7-[(2,2-diphenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10226856
sodium;(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173040685
(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22813341
(6S)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22802333

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(acetamidocarbamoyl)-7-[(2-carboxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-3-(acetamidocarbamoyl)-7-[(2-carboxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54143415) is (6S)-3-(acetamidocarbamoyl)-7-[(2-carboxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-3-(acetamidocarbamoyl)-7-[(2-carboxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-3-(acetamidocarbamoyl)-7-[(2-carboxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)NNC(=O)C1=C(C(=O)O)N2C(=O)C(NC(=O)C(C(=O)O)c3ccccc3)[C@@H]2SC1.
What is the InChIKey of (6S)-3-(acetamidocarbamoyl)-7-[(2-carboxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is OCRAYKBFLVSMGP-MFGLSYLJSA-N. The full InChI is InChI=1S/C19H18N4O8S/c1-8(24)21-22-14(25)10-7-32-17-12(16(27)23(17)13(10)19(30)31)20-15(26)11(18(28)29)9-5-3-2-4-6-9/h2-6,11-12,17H,7H2,1H3,(H,20,26)(H,21,24)(H,22,25)(H,28,29)(H,30,31)/t11?,12?,17-/m0/s1.
What are the key properties of (6S)-3-(acetamidocarbamoyl)-7-[(2-carboxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-3-(acetamidocarbamoyl)-7-[(2-carboxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 462.44 g/mol, XLogP of -1.24, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(acetamidocarbamoyl)-7-[(2-carboxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54143415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).