potassium (5S)-7-oxo-6-[(2-phenylacetyl)amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylate

C18H19KN2O4S — CID 23675162

IUPACpotassium (5S)-7-oxo-6-[(2-phenylacetyl)amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylate
SMILESO=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)[O-])C3(CCCC3)S[C@@H]12.[K+]
InChIInChI=1S/C18H20N2O4S.K/c21-12(10-11-6-2-1-3-7-11)19-13-15(22)20-14(17(23)24)18(25-16(13)20)8-4-5-9-18;/h1-3,6-7,13-14,16H,4-5,8-10H2,(H,19,21)(H,23,24);/q;+1/p-1/t13?,14?,16-;/m0./s1
InChIKeyMDPACPQPRBZDFZ-ZKMYOKSESA-M
MW398.53 g/mol
LogP-2.94
Rot. Bonds4

About potassium (5S)-7-oxo-6-[(2-phenylacetyl)amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylate

potassium (5S)-7-oxo-6-[(2-phenylacetyl)amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylate (PubChem CID 23675162) has the molecular formula C18H19KN2O4S and a molecular weight of 398.53 g/mol. Its IUPAC name is potassium (5S)-7-oxo-6-[(2-phenylacetyl)amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylate.

Molecular Properties

Compound Namepotassium (5S)-7-oxo-6-[(2-phenylacetyl)amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylate
PubChem CID23675162
Molecular FormulaC18H19KN2O4S
Molecular Weight398.53 g/mol
Exact Mass398.07
IUPAC Namepotassium (5S)-7-oxo-6-[(2-phenylacetyl)amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylate
SMILESO=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)[O-])C3(CCCC3)S[C@@H]12.[K+]
InChIInChI=1S/C18H20N2O4S.K/c21-12(10-11-6-2-1-3-7-11)19-13-15(22)20-14(17(23)24)18(25-16(13)20)8-4-5-9-18;/h1-3,6-7,13-14,16H,4-5,8-10H2,(H,19,21)(H,23,24);/q;+1/p-1/t13?,14?,16-;/m0./s1
InChIKeyMDPACPQPRBZDFZ-ZKMYOKSESA-M
XLogP-2.94
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 5-2.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
(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
methyl (5R)-3-(iodomethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70610302
sodium 3-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23716678
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
N-[(6R)-2-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 134260107
3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 13241760
(2R,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 7048743
sodium (2S,5R,6R)-6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23675206
sodium (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclohexane]-2-carboxylate
CID 70604801
2-oxopropyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 3730404
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 165367095

Frequently Asked Questions

What is the IUPAC name of potassium (5S)-7-oxo-6-[(2-phenylacetyl)amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylate?
The IUPAC name of potassium (5S)-7-oxo-6-[(2-phenylacetyl)amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylate (CID 23675162) is potassium (5S)-7-oxo-6-[(2-phenylacetyl)amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylate.
What is the SMILES notation for potassium (5S)-7-oxo-6-[(2-phenylacetyl)amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylate?
The canonical SMILES for potassium (5S)-7-oxo-6-[(2-phenylacetyl)amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylate is O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)[O-])C3(CCCC3)S[C@@H]12.[K+].
What is the InChIKey of potassium (5S)-7-oxo-6-[(2-phenylacetyl)amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylate?
The InChIKey is MDPACPQPRBZDFZ-ZKMYOKSESA-M. The full InChI is InChI=1S/C18H20N2O4S.K/c21-12(10-11-6-2-1-3-7-11)19-13-15(22)20-14(17(23)24)18(25-16(13)20)8-4-5-9-18;/h1-3,6-7,13-14,16H,4-5,8-10H2,(H,19,21)(H,23,24);/q;+1/p-1/t13?,14?,16-;/m0./s1.
What are the key properties of potassium (5S)-7-oxo-6-[(2-phenylacetyl)amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylate?
potassium (5S)-7-oxo-6-[(2-phenylacetyl)amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylate has a molecular weight of 398.53 g/mol, XLogP of -2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (5S)-7-oxo-6-[(2-phenylacetyl)amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylate is sourced from PubChem (CID 23675162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).