(2S,5R,6R)-6-(dimethylamino)-3,3-dimethyl-7-oxo-6-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C13H21N3O4S — CID 22790680

IUPAC(2S,5R,6R)-6-(dimethylamino)-3,3-dimethyl-7-oxo-6-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCC(=O)N[C@@]1(N(C)C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C13H21N3O4S/c1-6-7(17)14-13(15(4)5)10(20)16-8(9(18)19)12(2,3)21-11(13)16/h8,11H,6H2,1-5H3,(H,14,17)(H,18,19)/t8-,11+,13+/m0/s1
InChIKeyWSTGQSRNLDFMBK-RLCGTCKNSA-N
MW315.40 g/mol
LogP-0.08
Rot. Bonds4

About (2S,5R,6R)-6-(dimethylamino)-3,3-dimethyl-7-oxo-6-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-(dimethylamino)-3,3-dimethyl-7-oxo-6-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22790680) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is (2S,5R,6R)-6-(dimethylamino)-3,3-dimethyl-7-oxo-6-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-(dimethylamino)-3,3-dimethyl-7-oxo-6-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22790680
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name(2S,5R,6R)-6-(dimethylamino)-3,3-dimethyl-7-oxo-6-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCC(=O)N[C@@]1(N(C)C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C13H21N3O4S/c1-6-7(17)14-13(15(4)5)10(20)16-8(9(18)19)12(2,3)21-11(13)16/h8,11H,6H2,1-5H3,(H,14,17)(H,18,19)/t8-,11+,13+/m0/s1
InChIKeyWSTGQSRNLDFMBK-RLCGTCKNSA-N
XLogP-0.08
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-(dimethylamino)-3,3-dimethyl-7-oxo-6-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (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) is (2S,5R,6R)-6-(dimethylamino)-3,3-dimethyl-7-oxo-6-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-(dimethylamino)-3,3-dimethyl-7-oxo-6-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-(dimethylamino)-3,3-dimethyl-7-oxo-6-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCC(=O)N[C@@]1(N(C)C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21.
What is the InChIKey of (2S,5R,6R)-6-(dimethylamino)-3,3-dimethyl-7-oxo-6-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is WSTGQSRNLDFMBK-RLCGTCKNSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-6-7(17)14-13(15(4)5)10(20)16-8(9(18)19)12(2,3)21-11(13)16/h8,11H,6H2,1-5H3,(H,14,17)(H,18,19)/t8-,11+,13+/m0/s1.
What are the key properties of (2S,5R,6R)-6-(dimethylamino)-3,3-dimethyl-7-oxo-6-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-(dimethylamino)-3,3-dimethyl-7-oxo-6-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 315.40 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-(dimethylamino)-3,3-dimethyl-7-oxo-6-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22790680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).