(4-nitrophenyl)methyl (5R)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

C19H23N3O6S2 — CID 88605469

IUPAC(4-nitrophenyl)methyl (5R)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCCC1C(=O)N2CC(SCCNC(C)=O)(C(=O)OCc3ccc([N+](=O)[O-])cc3)S[C@H]12
InChIInChI=1S/C19H23N3O6S2/c1-3-15-16(24)21-11-19(30-17(15)21,29-9-8-20-12(2)23)18(25)28-10-13-4-6-14(7-5-13)22(26)27/h4-7,15,17H,3,8-11H2,1-2H3,(H,20,23)/t15?,17-,19?/m1/s1
InChIKeyCTIUYJQCUMOCDB-URSIVYNOSA-N
MW453.54 g/mol
LogP2.14
Rot. Bonds9

About (4-nitrophenyl)methyl (5R)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

(4-nitrophenyl)methyl (5R)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 88605469) has the molecular formula C19H23N3O6S2 and a molecular weight of 453.54 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5R)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID88605469
Molecular FormulaC19H23N3O6S2
Molecular Weight453.54 g/mol
Exact Mass453.10
IUPAC Name(4-nitrophenyl)methyl (5R)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCCC1C(=O)N2CC(SCCNC(C)=O)(C(=O)OCc3ccc([N+](=O)[O-])cc3)S[C@H]12
InChIInChI=1S/C19H23N3O6S2/c1-3-15-16(24)21-11-19(30-17(15)21,29-9-8-20-12(2)23)18(25)28-10-13-4-6-14(7-5-13)22(26)27/h4-7,15,17H,3,8-11H2,1-2H3,(H,20,23)/t15?,17-,19?/m1/s1
InChIKeyCTIUYJQCUMOCDB-URSIVYNOSA-N
XLogP2.14
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 70359388
(4-nitrophenyl)methyl (3R,5R,6R)-6-amino-3-(4-chlorophenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139632211
(4-nitrophenyl)methyl (5S,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57088710
(4-nitrophenyl)methyl (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70632389
(4-nitrophenyl)methyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88783269
(4-nitrophenyl)methyl (5R)-3-ethoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 70410552
(4-nitrophenyl)methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 175934041
(4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(2-fluoropropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 151223486
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl)methyl (5R,6R)-3-(2-acetamidoethylsulfanyl)-6-[methoxycarbonyl(methyl)amino]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14581256
(4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54010568
(4-nitrophenyl)methyl (3R,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139675474

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5R)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (CID 88605469) is (4-nitrophenyl)methyl (5R)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5R)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5R)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is CCC1C(=O)N2CC(SCCNC(C)=O)(C(=O)OCc3ccc([N+](=O)[O-])cc3)S[C@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (5R)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is CTIUYJQCUMOCDB-URSIVYNOSA-N. The full InChI is InChI=1S/C19H23N3O6S2/c1-3-15-16(24)21-11-19(30-17(15)21,29-9-8-20-12(2)23)18(25)28-10-13-4-6-14(7-5-13)22(26)27/h4-7,15,17H,3,8-11H2,1-2H3,(H,20,23)/t15?,17-,19?/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5R)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
(4-nitrophenyl)methyl (5R)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5R)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 88605469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).