(6S)-3-(hydroxyiminomethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C13H19N3O4S — CID 88836526

IUPAC(6S)-3-(hydroxyiminomethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCCCNC1C(=O)N2C(C(=O)O)=C(C=NO)CS[C@@H]12
InChIInChI=1S/C13H19N3O4S/c1-2-3-4-5-14-9-11(17)16-10(13(18)19)8(6-15-20)7-21-12(9)16/h6,9,12,14,20H,2-5,7H2,1H3,(H,18,19)/t9?,12-/m0/s1
InChIKeyWDKZBPLASGXCBD-ACGXKRRESA-N
MW313.38 g/mol
LogP0.85
Rot. Bonds7

About (6S)-3-(hydroxyiminomethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(hydroxyiminomethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88836526) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is (6S)-3-(hydroxyiminomethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-(hydroxyiminomethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88836526
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name(6S)-3-(hydroxyiminomethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCCCNC1C(=O)N2C(C(=O)O)=C(C=NO)CS[C@@H]12
InChIInChI=1S/C13H19N3O4S/c1-2-3-4-5-14-9-11(17)16-10(13(18)19)8(6-15-20)7-21-12(9)16/h6,9,12,14,20H,2-5,7H2,1H3,(H,18,19)/t9?,12-/m0/s1
InChIKeyWDKZBPLASGXCBD-ACGXKRRESA-N
XLogP0.85
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6R,7S)-3-methyl-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70516741
(6S)-8-oxo-7-(pentylamino)-3-pentylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67694119
(6S,7S)-3-(acetyloxymethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70484840
(6R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67897661
(6R,7S)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139688140
7-[(2-methylsulfanylacetyl)amino]-3-[(E)-oct-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21129370
(6R)-7-formamido-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88815718
(6R,7R)-7-[[2-(2-carboxyphenyl)acetyl]amino]-3-[(E)-ethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820322
(6R,7R)-7-[(2-carboxy-2-phenylacetyl)amino]-3-(ethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 151560668
(6S,7R)-7-[[5-carboxy-5-(octanoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22814230
(6S)-3-[(E)-2-chloroethenyl]-7-[[2-[(Z)-2-cyanoethenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88686409
(6S)-3-(3-acetyloxyprop-1-enyl)-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54347972

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(hydroxyiminomethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-3-(hydroxyiminomethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88836526) is (6S)-3-(hydroxyiminomethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-3-(hydroxyiminomethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-3-(hydroxyiminomethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCCNC1C(=O)N2C(C(=O)O)=C(C=NO)CS[C@@H]12.
What is the InChIKey of (6S)-3-(hydroxyiminomethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is WDKZBPLASGXCBD-ACGXKRRESA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-2-3-4-5-14-9-11(17)16-10(13(18)19)8(6-15-20)7-21-12(9)16/h6,9,12,14,20H,2-5,7H2,1H3,(H,18,19)/t9?,12-/m0/s1.
What are the key properties of (6S)-3-(hydroxyiminomethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-3-(hydroxyiminomethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 0.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(hydroxyiminomethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88836526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).