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

C12H19N3O4S — CID 3246313

IUPAC(2R,5R,6R)-6-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(C)(N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O
InChIInChI=1S/C12H19N3O4S/c1-11(2,13)10(19)14-5-7(16)15-6(9(17)18)12(3,4)20-8(5)15/h5-6,8H,13H2,1-4H3,(H,14,19)(H,17,18)/t5-,6-,8-/m1/s1
InChIKeyQRXBACILKXKZHO-ATRFCDNQSA-N
MW301.37 g/mol
LogP-0.64
Rot. Bonds3

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

(2R,5R,6R)-6-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 3246313) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is (2R,5R,6R)-6-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5R,6R)-6-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID3246313
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name(2R,5R,6R)-6-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(C)(N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O
InChIInChI=1S/C12H19N3O4S/c1-11(2,13)10(19)14-5-7(16)15-6(9(17)18)12(3,4)20-8(5)15/h5-6,8H,13H2,1-4H3,(H,14,19)(H,17,18)/t5-,6-,8-/m1/s1
InChIKeyQRXBACILKXKZHO-ATRFCDNQSA-N
XLogP-0.64
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,5R,6R)-6-[(2-amino-2-methylpropanoyl)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 (2R,5R,6R)-6-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2R,5R,6R)-6-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 3246313) is (2R,5R,6R)-6-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2R,5R,6R)-6-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2R,5R,6R)-6-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(C)(N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O.
What is the InChIKey of (2R,5R,6R)-6-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is QRXBACILKXKZHO-ATRFCDNQSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-11(2,13)10(19)14-5-7(16)15-6(9(17)18)12(3,4)20-8(5)15/h5-6,8H,13H2,1-4H3,(H,14,19)(H,17,18)/t5-,6-,8-/m1/s1.
What are the key properties of (2R,5R,6R)-6-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2R,5R,6R)-6-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of -0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-6-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 3246313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).