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

C14H19N2O5PS2 — CID 22801009

IUPAC[(5S)-3,3-dimethyl-7-oxo-6-[(2-thiophen-3-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid
SMILESCOP(=O)(O)C1N2C(=O)C(NC(=O)Cc3ccsc3)[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)6-8-4-5-23-7-8/h4-5,7,10,12-13H,6H2,1-3H3,(H,15,17)(H,19,20)/t10?,12-,13?/m0/s1
InChIKeyAGMJRGPNOPMYJU-YDGIUTOCSA-N
MW390.42 g/mol
LogP1.63
Rot. Bonds5

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

[(5S)-3,3-dimethyl-7-oxo-6-[(2-thiophen-3-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid (PubChem CID 22801009) has the molecular formula C14H19N2O5PS2 and a molecular weight of 390.42 g/mol. Its IUPAC name is [(5S)-3,3-dimethyl-7-oxo-6-[(2-thiophen-3-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid.

Molecular Properties

Compound Name[(5S)-3,3-dimethyl-7-oxo-6-[(2-thiophen-3-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid
PubChem CID22801009
Molecular FormulaC14H19N2O5PS2
Molecular Weight390.42 g/mol
Exact Mass390.05
IUPAC Name[(5S)-3,3-dimethyl-7-oxo-6-[(2-thiophen-3-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid
SMILESCOP(=O)(O)C1N2C(=O)C(NC(=O)Cc3ccsc3)[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)6-8-4-5-23-7-8/h4-5,7,10,12-13H,6H2,1-3H3,(H,15,17)(H,19,20)/t10?,12-,13?/m0/s1
InChIKeyAGMJRGPNOPMYJU-YDGIUTOCSA-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

[(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
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
[(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
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-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-thiophen-3-ylacetamide
CID 70605577
N-[(6R)-2-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 134260107
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
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid azide
CID 86736687
3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 13241760
(4-methoxyphenyl)methyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 85314793
methyl (5R)-3-(iodomethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70610302

Frequently Asked Questions

What is the IUPAC name of [(5S)-3,3-dimethyl-7-oxo-6-[(2-thiophen-3-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid?
The IUPAC name of [(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) is [(5S)-3,3-dimethyl-7-oxo-6-[(2-thiophen-3-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid.
What is the SMILES notation for [(5S)-3,3-dimethyl-7-oxo-6-[(2-thiophen-3-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid?
The canonical SMILES for [(5S)-3,3-dimethyl-7-oxo-6-[(2-thiophen-3-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid is COP(=O)(O)C1N2C(=O)C(NC(=O)Cc3ccsc3)[C@@H]2SC1(C)C.
What is the InChIKey of [(5S)-3,3-dimethyl-7-oxo-6-[(2-thiophen-3-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid?
The InChIKey is AGMJRGPNOPMYJU-YDGIUTOCSA-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)6-8-4-5-23-7-8/h4-5,7,10,12-13H,6H2,1-3H3,(H,15,17)(H,19,20)/t10?,12-,13?/m0/s1.
What are the key properties of [(5S)-3,3-dimethyl-7-oxo-6-[(2-thiophen-3-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid?
[(5S)-3,3-dimethyl-7-oxo-6-[(2-thiophen-3-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 [(5S)-3,3-dimethyl-7-oxo-6-[(2-thiophen-3-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid is sourced from PubChem (CID 22801009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).