(5R,6S)-6-(hydroxymethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C9H14N2O4S — CID 70445741

IUPAC(5R,6S)-6-(hydroxymethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCNCC1(C(=O)O)CN2C(=O)[C@H](CO)[C@H]2S1
InChIInChI=1S/C9H14N2O4S/c1-10-3-9(8(14)15)4-11-6(13)5(2-12)7(11)16-9/h5,7,10,12H,2-4H2,1H3,(H,14,15)/t5-,7+,9?/m0/s1
InChIKeyMLQSONAGAPADCH-MNKYHCPLSA-N
MW246.29 g/mol
LogP-1.45
Rot. Bonds4

About (5R,6S)-6-(hydroxymethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(5R,6S)-6-(hydroxymethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 70445741) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is (5R,6S)-6-(hydroxymethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-(hydroxymethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID70445741
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name(5R,6S)-6-(hydroxymethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCNCC1(C(=O)O)CN2C(=O)[C@H](CO)[C@H]2S1
InChIInChI=1S/C9H14N2O4S/c1-10-3-9(8(14)15)4-11-6(13)5(2-12)7(11)16-9/h5,7,10,12H,2-4H2,1H3,(H,14,15)/t5-,7+,9?/m0/s1
InChIKeyMLQSONAGAPADCH-MNKYHCPLSA-N
XLogP-1.45
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-1.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,6S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 67750388
(5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 67830980
(5R)-6-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70359346
(5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70359392
(5R)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70420102
(5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70433055
(5R)-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70438912
(5R)-6-(1-hydroxyethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70444514
(5R,6S)-6-(hydroxymethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70444520
(5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70444683
2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 70444920
1-ethoxycarbonyloxyethyl (5R,6S)-3-(aminomethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 70445081

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-(hydroxymethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (5R,6S)-6-(hydroxymethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 70445741) is (5R,6S)-6-(hydroxymethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-(hydroxymethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (5R,6S)-6-(hydroxymethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CNCC1(C(=O)O)CN2C(=O)[C@H](CO)[C@H]2S1.
What is the InChIKey of (5R,6S)-6-(hydroxymethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is MLQSONAGAPADCH-MNKYHCPLSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-10-3-9(8(14)15)4-11-6(13)5(2-12)7(11)16-9/h5,7,10,12H,2-4H2,1H3,(H,14,15)/t5-,7+,9?/m0/s1.
What are the key properties of (5R,6S)-6-(hydroxymethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R,6S)-6-(hydroxymethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 246.29 g/mol, XLogP of -1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(hydroxymethyl)-3-(methylaminomethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 70445741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).