(6R,7S)-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H19N3O6S — CID 131710303

IUPAC(6R,7S)-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C)C1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3ccc([N+](=O)[O-])cc3)[C@H]2SC1
InChIInChI=1S/C18H19N3O6S/c1-9(2)12-8-28-17-14(16(23)20(17)15(12)18(24)25)19-13(22)7-10-3-5-11(6-4-10)21(26)27/h3-6,9,14,17H,7-8H2,1-2H3,(H,19,22)(H,24,25)/t14-,17+/m0/s1
InChIKeyVSMJADACQTVSGD-WMLDXEAASA-N
MW405.43 g/mol
LogP1.53
Rot. Bonds6

About (6R,7S)-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131710303) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is (6R,7S)-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID131710303
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name(6R,7S)-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C)C1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3ccc([N+](=O)[O-])cc3)[C@H]2SC1
InChIInChI=1S/C18H19N3O6S/c1-9(2)12-8-28-17-14(16(23)20(17)15(12)18(24)25)19-13(22)7-10-3-5-11(6-4-10)21(26)27/h3-6,9,14,17H,7-8H2,1-2H3,(H,19,22)(H,24,25)/t14-,17+/m0/s1
InChIKeyVSMJADACQTVSGD-WMLDXEAASA-N
XLogP1.53
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6R,7S)-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70616245
(4-nitrophenyl)methyl (6R)-3-(dimethylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632488
tert-butyl (6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70615880
(4-nitrophenyl)methyl (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54438019
(6S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22865917
(4-nitrophenyl)methyl (6S)-3-morpholin-4-yl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54116311
(4-nitrophenyl)methyl (6S)-3-(carbamoyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54079747
O-[(4-nitrophenyl)methyl] (6R)-3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
CID 131716168
(6S)-3-iodo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54287524
(4-nitrophenyl)methyl (6R)-7-(butanoylamino)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154414291
(6S)-3-methyl-7-[(2-nitroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54081443
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67128725

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131710303) is (6R,7S)-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)C1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3ccc([N+](=O)[O-])cc3)[C@H]2SC1.
What is the InChIKey of (6R,7S)-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is VSMJADACQTVSGD-WMLDXEAASA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-9(2)12-8-28-17-14(16(23)20(17)15(12)18(24)25)19-13(22)7-10-3-5-11(6-4-10)21(26)27/h3-6,9,14,17H,7-8H2,1-2H3,(H,19,22)(H,24,25)/t14-,17+/m0/s1.
What are the key properties of (6R,7S)-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 405.43 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131710303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).