[(5R)-3,3-dimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid

C14H19N2O5PS2 — CID 88805499

IUPAC[(5R)-3,3-dimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid
SMILESCOP(=O)(O)C1N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1(C)C
InChIInChI=1S/C14H19N2O5PS2/c1-14(2)13(22(19,20)21-3)16-11(18)10(12(16)24-14)15-9(17)7-8-5-4-6-23-8/h4-6,10,12-13H,7H2,1-3H3,(H,15,17)(H,19,20)/t10?,12-,13?/m1/s1
InChIKeyRLFYTOZMXKRBRE-YXMLORGKSA-N
MW390.42 g/mol
LogP1.63
Rot. Bonds5

About [(5R)-3,3-dimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid

[(5R)-3,3-dimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid (PubChem CID 88805499) has the molecular formula C14H19N2O5PS2 and a molecular weight of 390.42 g/mol. Its IUPAC name is [(5R)-3,3-dimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid.

Molecular Properties

Compound Name[(5R)-3,3-dimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid
PubChem CID88805499
Molecular FormulaC14H19N2O5PS2
Molecular Weight390.42 g/mol
Exact Mass390.05
IUPAC Name[(5R)-3,3-dimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid
SMILESCOP(=O)(O)C1N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1(C)C
InChIInChI=1S/C14H19N2O5PS2/c1-14(2)13(22(19,20)21-3)16-11(18)10(12(16)24-14)15-9(17)7-8-5-4-6-23-8/h4-6,10,12-13H,7H2,1-3H3,(H,15,17)(H,19,20)/t10?,12-,13?/m1/s1
InChIKeyRLFYTOZMXKRBRE-YXMLORGKSA-N
XLogP1.63
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(5S)-3,3-dimethyl-7-oxo-6-[(2-thiophen-3-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid
CID 22801009
[(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]phosphonic acid
CID 70619837
2,2,2-trichloroethyl (5S)-3-(bromomethyl)-3-methyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54443177
3-[[(5R)-2-[hydroxy(methoxy)phosphoryl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoic acid
CID 88805618
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
N-[(6R)-2-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 134260107
CID 90127506
CID 90127506
[(6S,7S)-2-dimethoxyphosphoryl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 22798302
(6R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70511700
(6R,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
CID 22873249
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
4-O-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-methyl butanedioate
CID 58877506

Frequently Asked Questions

What is the IUPAC name of [(5R)-3,3-dimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid?
The IUPAC name of [(5R)-3,3-dimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid (CID 88805499) is [(5R)-3,3-dimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid.
What is the SMILES notation for [(5R)-3,3-dimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid?
The canonical SMILES for [(5R)-3,3-dimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid is COP(=O)(O)C1N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1(C)C.
What is the InChIKey of [(5R)-3,3-dimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid?
The InChIKey is RLFYTOZMXKRBRE-YXMLORGKSA-N. The full InChI is InChI=1S/C14H19N2O5PS2/c1-14(2)13(22(19,20)21-3)16-11(18)10(12(16)24-14)15-9(17)7-8-5-4-6-23-8/h4-6,10,12-13H,7H2,1-3H3,(H,15,17)(H,19,20)/t10?,12-,13?/m1/s1.
What are the key properties of [(5R)-3,3-dimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid?
[(5R)-3,3-dimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid has a molecular weight of 390.42 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3,3-dimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid is sourced from PubChem (CID 88805499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).