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

C12H18N2O5S — CID 14519020

IUPAC(2S,5R,6R)-6-[(1S)-2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCN(C)C(=O)[C@@H](O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C12H18N2O5S/c1-12(2)7(11(18)19)14-8(16)5(10(14)20-12)6(15)9(17)13(3)4/h5-7,10,15H,1-4H3,(H,18,19)/t5-,6+,7+,10-/m1/s1
InChIKeyVQUYDDBHTYOZIU-NBBQQVJHSA-N
MW302.35 g/mol
LogP-0.80
Rot. Bonds3

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

(2S,5R,6R)-6-[(1S)-2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 14519020) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is (2S,5R,6R)-6-[(1S)-2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[(1S)-2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID14519020
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name(2S,5R,6R)-6-[(1S)-2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCN(C)C(=O)[C@@H](O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C12H18N2O5S/c1-12(2)7(11(18)19)14-8(16)5(10(14)20-12)6(15)9(17)13(3)4/h5-7,10,15H,1-4H3,(H,18,19)/t5-,6+,7+,10-/m1/s1
InChIKeyVQUYDDBHTYOZIU-NBBQQVJHSA-N
XLogP-0.80
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,5R,6R)-6-[(1S)-2-(dimethylamino)-1-hydroxy-2-oxoethyl]-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,6R)-6-[(1S)-2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[(1S)-2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 14519020) is (2S,5R,6R)-6-[(1S)-2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-[(1S)-2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[(1S)-2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CN(C)C(=O)[C@@H](O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-[(1S)-2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is VQUYDDBHTYOZIU-NBBQQVJHSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-12(2)7(11(18)19)14-8(16)5(10(14)20-12)6(15)9(17)13(3)4/h5-7,10,15H,1-4H3,(H,18,19)/t5-,6+,7+,10-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[(1S)-2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[(1S)-2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 302.35 g/mol, XLogP of -0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[(1S)-2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 14519020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).