(5R,6S)-3-[[[(2R)-2-aminopropanoyl]amino]methyl]-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C11H15N3O5S — CID 70462425

IUPAC(5R,6S)-3-[[[(2R)-2-aminopropanoyl]amino]methyl]-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](N)C(=O)NCC1=C(C(=O)O)N2C(=O)[C@H](CO)[C@H]2S1
InChIInChI=1S/C11H15N3O5S/c1-4(12)8(16)13-2-6-7(11(18)19)14-9(17)5(3-15)10(14)20-6/h4-5,10,15H,2-3,12H2,1H3,(H,13,16)(H,18,19)/t4-,5+,10-/m1/s1
InChIKeyIRHMQJSZCXFVAX-MIBFAWTQSA-N
MW301.32 g/mol
LogP-1.73
Rot. Bonds5

About (5R,6S)-3-[[[(2R)-2-aminopropanoyl]amino]methyl]-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[[[(2R)-2-aminopropanoyl]amino]methyl]-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70462425) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is (5R,6S)-3-[[[(2R)-2-aminopropanoyl]amino]methyl]-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[[[(2R)-2-aminopropanoyl]amino]methyl]-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70462425
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name(5R,6S)-3-[[[(2R)-2-aminopropanoyl]amino]methyl]-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](N)C(=O)NCC1=C(C(=O)O)N2C(=O)[C@H](CO)[C@H]2S1
InChIInChI=1S/C11H15N3O5S/c1-4(12)8(16)13-2-6-7(11(18)19)14-9(17)5(3-15)10(14)20-6/h4-5,10,15H,2-3,12H2,1H3,(H,13,16)(H,18,19)/t4-,5+,10-/m1/s1
InChIKeyIRHMQJSZCXFVAX-MIBFAWTQSA-N
XLogP-1.73
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (5R,6S)-3-[[[(2R)-2-aminopropanoyl]amino]methyl]-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[[[(2R)-2-aminopropanoyl]amino]methyl]-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-[[[(2R)-2-aminopropanoyl]amino]methyl]-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70462425) is (5R,6S)-3-[[[(2R)-2-aminopropanoyl]amino]methyl]-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-[[[(2R)-2-aminopropanoyl]amino]methyl]-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[[[(2R)-2-aminopropanoyl]amino]methyl]-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](N)C(=O)NCC1=C(C(=O)O)N2C(=O)[C@H](CO)[C@H]2S1.
What is the InChIKey of (5R,6S)-3-[[[(2R)-2-aminopropanoyl]amino]methyl]-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is IRHMQJSZCXFVAX-MIBFAWTQSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-4(12)8(16)13-2-6-7(11(18)19)14-9(17)5(3-15)10(14)20-6/h4-5,10,15H,2-3,12H2,1H3,(H,13,16)(H,18,19)/t4-,5+,10-/m1/s1.
What are the key properties of (5R,6S)-3-[[[(2R)-2-aminopropanoyl]amino]methyl]-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[[[(2R)-2-aminopropanoyl]amino]methyl]-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 301.32 g/mol, XLogP of -1.73, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[[[(2R)-2-aminopropanoyl]amino]methyl]-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70462425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).