potassium 3-[[(5S)-2-dimethoxyphosphoryl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate

C18H22KN2O7PS — CID 23673259

IUPACpotassium 3-[[(5S)-2-dimethoxyphosphoryl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate
SMILESCOP(=O)(OC)C1N2C(=O)C(NC(=O)C(C(=O)[O-])c3ccccc3)[C@@H]2SC1(C)C.[K+]
InChIInChI=1S/C18H23N2O7PS.K/c1-18(2)17(28(25,26-3)27-4)20-14(22)12(15(20)29-18)19-13(21)11(16(23)24)10-8-6-5-7-9-10;/h5-9,11-12,15,17H,1-4H3,(H,19,21)(H,23,24);/q;+1/p-1/t11?,12?,15-,17?;/m0./s1
InChIKeyTYXHGHOQKNFXNR-UCMWTAMLSA-M
MW480.52 g/mol
LogP-2.49
Rot. Bonds7

About potassium 3-[[(5S)-2-dimethoxyphosphoryl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate

potassium 3-[[(5S)-2-dimethoxyphosphoryl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate (PubChem CID 23673259) has the molecular formula C18H22KN2O7PS and a molecular weight of 480.52 g/mol. Its IUPAC name is potassium 3-[[(5S)-2-dimethoxyphosphoryl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Namepotassium 3-[[(5S)-2-dimethoxyphosphoryl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate
PubChem CID23673259
Molecular FormulaC18H22KN2O7PS
Molecular Weight480.52 g/mol
Exact Mass480.05
IUPAC Namepotassium 3-[[(5S)-2-dimethoxyphosphoryl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate
SMILESCOP(=O)(OC)C1N2C(=O)C(NC(=O)C(C(=O)[O-])c3ccccc3)[C@@H]2SC1(C)C.[K+]
InChIInChI=1S/C18H23N2O7PS.K/c1-18(2)17(28(25,26-3)27-4)20-14(22)12(15(20)29-18)19-13(21)11(16(23)24)10-8-6-5-7-9-10;/h5-9,11-12,15,17H,1-4H3,(H,19,21)(H,23,24);/q;+1/p-1/t11?,12?,15-,17?;/m0./s1
InChIKeyTYXHGHOQKNFXNR-UCMWTAMLSA-M
XLogP-2.49
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 5-2.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze potassium 3-[[(5S)-2-dimethoxyphosphoryl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate with MolForge

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Related Compounds

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
(2R,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6093236
6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 2560
(2R,5R,6R)-6-[[(2R)-2-carboxy-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6347536
(2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2S)-3-oxo-2-phenylbutanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 95401049
sodium (5R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 131711643
potassium 6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23662393
(2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3-hydroxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22801393
methyl (2S,5R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 173418563
sodium (2S,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 172897563
disodium bis((2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate)
CID 141231736
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67644584

Frequently Asked Questions

What is the IUPAC name of potassium 3-[[(5S)-2-dimethoxyphosphoryl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate?
The IUPAC name of potassium 3-[[(5S)-2-dimethoxyphosphoryl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate (CID 23673259) is potassium 3-[[(5S)-2-dimethoxyphosphoryl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for potassium 3-[[(5S)-2-dimethoxyphosphoryl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate?
The canonical SMILES for potassium 3-[[(5S)-2-dimethoxyphosphoryl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate is COP(=O)(OC)C1N2C(=O)C(NC(=O)C(C(=O)[O-])c3ccccc3)[C@@H]2SC1(C)C.[K+].
What is the InChIKey of potassium 3-[[(5S)-2-dimethoxyphosphoryl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate?
The InChIKey is TYXHGHOQKNFXNR-UCMWTAMLSA-M. The full InChI is InChI=1S/C18H23N2O7PS.K/c1-18(2)17(28(25,26-3)27-4)20-14(22)12(15(20)29-18)19-13(21)11(16(23)24)10-8-6-5-7-9-10;/h5-9,11-12,15,17H,1-4H3,(H,19,21)(H,23,24);/q;+1/p-1/t11?,12?,15-,17?;/m0./s1.
What are the key properties of potassium 3-[[(5S)-2-dimethoxyphosphoryl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate?
potassium 3-[[(5S)-2-dimethoxyphosphoryl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate has a molecular weight of 480.52 g/mol, XLogP of -2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[[(5S)-2-dimethoxyphosphoryl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 23673259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).