potassium (5R,6R)-3-[1-[[acetyl(methyl)carbamoyl]amino]-2-methylpropan-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C16H22KN3O7 — CID 23699172

IUPACpotassium (5R,6R)-3-[1-[[acetyl(methyl)carbamoyl]amino]-2-methylpropan-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)N(C)C(=O)NCC(C)(C)C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2O1.[K+]
InChIInChI=1S/C16H23N3O7.K/c1-7(20)9-12(22)19-10(14(23)24)11(26-13(9)19)16(3,4)6-17-15(25)18(5)8(2)21;/h7,9,13,20H,6H2,1-5H3,(H,17,25)(H,23,24);/q;+1/p-1/t7-,9+,13-;/m1./s1
InChIKeyPTYWDZFGVSBPMH-HGSORSNPSA-M
MW407.46 g/mol
LogP-4.64
Rot. Bonds5

About potassium (5R,6R)-3-[1-[[acetyl(methyl)carbamoyl]amino]-2-methylpropan-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

potassium (5R,6R)-3-[1-[[acetyl(methyl)carbamoyl]amino]-2-methylpropan-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23699172) has the molecular formula C16H22KN3O7 and a molecular weight of 407.46 g/mol. Its IUPAC name is potassium (5R,6R)-3-[1-[[acetyl(methyl)carbamoyl]amino]-2-methylpropan-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namepotassium (5R,6R)-3-[1-[[acetyl(methyl)carbamoyl]amino]-2-methylpropan-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23699172
Molecular FormulaC16H22KN3O7
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC Namepotassium (5R,6R)-3-[1-[[acetyl(methyl)carbamoyl]amino]-2-methylpropan-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)N(C)C(=O)NCC(C)(C)C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2O1.[K+]
InChIInChI=1S/C16H23N3O7.K/c1-7(20)9-12(22)19-10(14(23)24)11(26-13(9)19)16(3,4)6-17-15(25)18(5)8(2)21;/h7,9,13,20H,6H2,1-5H3,(H,17,25)(H,23,24);/q;+1/p-1/t7-,9+,13-;/m1./s1
InChIKeyPTYWDZFGVSBPMH-HGSORSNPSA-M
XLogP-4.64
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 5-4.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze potassium (5R,6R)-3-[1-[[acetyl(methyl)carbamoyl]amino]-2-methylpropan-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

potassium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23667945
(5R,6R)-3-(4-amino-2-methylbutan-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11358073
potassium (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-9-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate
CID 23674398
sodium (6R,7R)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139688149
sodium (5R,6S)-3-(2-carbamoyloxyethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70358351
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 153319333
sodium (5R,6S)-3-[4-(dimethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23684395
potassium 1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 74993953
potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23662432
(5R,6R)-3-tert-butyl-6-[(R)-hydroxy(thiophen-2-yl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11348976
1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 59951066
sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propoxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 122174222

Frequently Asked Questions

What is the IUPAC name of potassium (5R,6R)-3-[1-[[acetyl(methyl)carbamoyl]amino]-2-methylpropan-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of potassium (5R,6R)-3-[1-[[acetyl(methyl)carbamoyl]amino]-2-methylpropan-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23699172) is potassium (5R,6R)-3-[1-[[acetyl(methyl)carbamoyl]amino]-2-methylpropan-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for potassium (5R,6R)-3-[1-[[acetyl(methyl)carbamoyl]amino]-2-methylpropan-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for potassium (5R,6R)-3-[1-[[acetyl(methyl)carbamoyl]amino]-2-methylpropan-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=O)N(C)C(=O)NCC(C)(C)C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2O1.[K+].
What is the InChIKey of potassium (5R,6R)-3-[1-[[acetyl(methyl)carbamoyl]amino]-2-methylpropan-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is PTYWDZFGVSBPMH-HGSORSNPSA-M. The full InChI is InChI=1S/C16H23N3O7.K/c1-7(20)9-12(22)19-10(14(23)24)11(26-13(9)19)16(3,4)6-17-15(25)18(5)8(2)21;/h7,9,13,20H,6H2,1-5H3,(H,17,25)(H,23,24);/q;+1/p-1/t7-,9+,13-;/m1./s1.
What are the key properties of potassium (5R,6R)-3-[1-[[acetyl(methyl)carbamoyl]amino]-2-methylpropan-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
potassium (5R,6R)-3-[1-[[acetyl(methyl)carbamoyl]amino]-2-methylpropan-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 407.46 g/mol, XLogP of -4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (5R,6R)-3-[1-[[acetyl(methyl)carbamoyl]amino]-2-methylpropan-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23699172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).