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

C8H12N2O3S — CID 18594438

IUPAC(2S,5R)-2-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2CC(=O)N2[C@@]1(N)C(=O)O
InChIInChI=1S/C8H12N2O3S/c1-7(2)8(9,6(12)13)10-4(11)3-5(10)14-7/h5H,3,9H2,1-2H3,(H,12,13)/t5-,8+/m1/s1
InChIKeyLTEPSSCJOSLAMO-XRGYYRRGSA-N
MW216.26 g/mol
LogP-0.19
Rot. Bonds1

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

(2S,5R)-2-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 18594438) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is (2S,5R)-2-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID18594438
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name(2S,5R)-2-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2CC(=O)N2[C@@]1(N)C(=O)O
InChIInChI=1S/C8H12N2O3S/c1-7(2)8(9,6(12)13)10-4(11)3-5(10)14-7/h5H,3,9H2,1-2H3,(H,12,13)/t5-,8+/m1/s1
InChIKeyLTEPSSCJOSLAMO-XRGYYRRGSA-N
XLogP-0.19
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,5R)-2-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-2-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 18594438) is (2S,5R)-2-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-2-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2CC(=O)N2[C@@]1(N)C(=O)O.
What is the InChIKey of (2S,5R)-2-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is LTEPSSCJOSLAMO-XRGYYRRGSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-7(2)8(9,6(12)13)10-4(11)3-5(10)14-7/h5H,3,9H2,1-2H3,(H,12,13)/t5-,8+/m1/s1.
What are the key properties of (2S,5R)-2-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-2-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 216.26 g/mol, XLogP of -0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 18594438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).