(6S,7R)-7-amino-3-[(E)-3-[(1-amino-1-oxobutan-2-yl)-methylamino]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H22N4O4S — CID 88623506

IUPAC(6S,7R)-7-amino-3-[(E)-3-[(1-amino-1-oxobutan-2-yl)-methylamino]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCC(C(N)=O)N(C)C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1
InChIInChI=1S/C15H22N4O4S/c1-3-9(12(17)20)18(2)6-4-5-8-7-24-14-10(16)13(21)19(14)11(8)15(22)23/h4-5,9-10,14H,3,6-7,16H2,1-2H3,(H2,17,20)(H,22,23)/b5-4+/t9?,10-,14+/m1/s1
InChIKeyGTZXWEJWGJUOBT-KWJRHWKZSA-N
MW354.43 g/mol
LogP-0.68
Rot. Bonds7

About (6S,7R)-7-amino-3-[(E)-3-[(1-amino-1-oxobutan-2-yl)-methylamino]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-amino-3-[(E)-3-[(1-amino-1-oxobutan-2-yl)-methylamino]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88623506) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is (6S,7R)-7-amino-3-[(E)-3-[(1-amino-1-oxobutan-2-yl)-methylamino]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-7-amino-3-[(E)-3-[(1-amino-1-oxobutan-2-yl)-methylamino]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88623506
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Name(6S,7R)-7-amino-3-[(E)-3-[(1-amino-1-oxobutan-2-yl)-methylamino]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCC(C(N)=O)N(C)C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1
InChIInChI=1S/C15H22N4O4S/c1-3-9(12(17)20)18(2)6-4-5-8-7-24-14-10(16)13(21)19(14)11(8)15(22)23/h4-5,9-10,14H,3,6-7,16H2,1-2H3,(H2,17,20)(H,22,23)/b5-4+/t9?,10-,14+/m1/s1
InChIKeyGTZXWEJWGJUOBT-KWJRHWKZSA-N
XLogP-0.68
TPSA129.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (6S,7R)-7-amino-3-[(E)-3-[(1-amino-1-oxobutan-2-yl)-methylamino]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6S)-3-[(E)-3-acetyloxyprop-1-enyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67699056
(7R)-7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90712212
(6R,7R)-7-amino-3-[(Z)-4-carbamoyloxybut-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139643831
(6S,7R)-7-amino-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70426021
(6S)-7-amino-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 66916155
(6S,7R)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22884884
(6S)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22822964
potassium;(6R)-7-amino-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173241208
(6R)-7-amino-3-(2-carboxyethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154411452
(6R,7R)-7-amino-3-[(E)-3-(1-azoniabicyclo[2.2.2]octan-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21129333
(6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 7280830
(6S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67860062

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-amino-3-[(E)-3-[(1-amino-1-oxobutan-2-yl)-methylamino]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-7-amino-3-[(E)-3-[(1-amino-1-oxobutan-2-yl)-methylamino]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88623506) is (6S,7R)-7-amino-3-[(E)-3-[(1-amino-1-oxobutan-2-yl)-methylamino]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-7-amino-3-[(E)-3-[(1-amino-1-oxobutan-2-yl)-methylamino]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-7-amino-3-[(E)-3-[(1-amino-1-oxobutan-2-yl)-methylamino]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCC(C(N)=O)N(C)C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1.
What is the InChIKey of (6S,7R)-7-amino-3-[(E)-3-[(1-amino-1-oxobutan-2-yl)-methylamino]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is GTZXWEJWGJUOBT-KWJRHWKZSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-3-9(12(17)20)18(2)6-4-5-8-7-24-14-10(16)13(21)19(14)11(8)15(22)23/h4-5,9-10,14H,3,6-7,16H2,1-2H3,(H2,17,20)(H,22,23)/b5-4+/t9?,10-,14+/m1/s1.
What are the key properties of (6S,7R)-7-amino-3-[(E)-3-[(1-amino-1-oxobutan-2-yl)-methylamino]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-7-amino-3-[(E)-3-[(1-amino-1-oxobutan-2-yl)-methylamino]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 354.43 g/mol, XLogP of -0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-amino-3-[(E)-3-[(1-amino-1-oxobutan-2-yl)-methylamino]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88623506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).