(5R)-2-acetamido-3-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C10H14N2O4S — CID 88751080

IUPAC(5R)-2-acetamido-3-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCCC1(C(=O)O)S[C@@H]2CC(=O)N2C1NC(C)=O
InChIInChI=1S/C10H14N2O4S/c1-3-10(9(15)16)8(11-5(2)13)12-6(14)4-7(12)17-10/h7-8H,3-4H2,1-2H3,(H,11,13)(H,15,16)/t7-,8?,10?/m1/s1
InChIKeyVYEOOSQJSFSUED-ZNFPMYQNSA-N
MW258.30 g/mol
LogP-0.01
Rot. Bonds3

About (5R)-2-acetamido-3-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(5R)-2-acetamido-3-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 88751080) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is (5R)-2-acetamido-3-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-2-acetamido-3-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID88751080
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name(5R)-2-acetamido-3-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCCC1(C(=O)O)S[C@@H]2CC(=O)N2C1NC(C)=O
InChIInChI=1S/C10H14N2O4S/c1-3-10(9(15)16)8(11-5(2)13)12-6(14)4-7(12)17-10/h7-8H,3-4H2,1-2H3,(H,11,13)(H,15,16)/t7-,8?,10?/m1/s1
InChIKeyVYEOOSQJSFSUED-ZNFPMYQNSA-N
XLogP-0.01
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5R)-2-acetamido-3-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid with MolForge

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Related Compounds

(2S,5R)-2-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 18594438
(2S)-3,3-dimethyl-7-oxo-6-(propan-2-ylcarbamoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44457963
(2S,5R,6R)-6-(carbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10332786
(2S,5R)-1-(aminomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid
CID 18596085
2-Amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22316399
(2S,5R,6R)-6-(dimethylamino)-3,3-dimethyl-7-oxo-6-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22790680
(2S,5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 53633518
(2S,5R)-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54421755
(2S,5R)-6-acetamido-3,3-dimethyl-6-(methylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54440093
(2S,5R)-3,3-dimethyl-7-oxo-2-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 69780589
(5R)-3-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70488805
(5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70601945

Frequently Asked Questions

What is the IUPAC name of (5R)-2-acetamido-3-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (5R)-2-acetamido-3-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 88751080) is (5R)-2-acetamido-3-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (5R)-2-acetamido-3-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (5R)-2-acetamido-3-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CCC1(C(=O)O)S[C@@H]2CC(=O)N2C1NC(C)=O.
What is the InChIKey of (5R)-2-acetamido-3-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is VYEOOSQJSFSUED-ZNFPMYQNSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-3-10(9(15)16)8(11-5(2)13)12-6(14)4-7(12)17-10/h7-8H,3-4H2,1-2H3,(H,11,13)(H,15,16)/t7-,8?,10?/m1/s1.
What are the key properties of (5R)-2-acetamido-3-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R)-2-acetamido-3-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 258.30 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-acetamido-3-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 88751080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).