(5R)-3-(1-amino-2-carboxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C9H10N2O5S — CID 70531857

IUPAC(5R)-3-(1-amino-2-carboxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESNC(CC(=O)O)C1=C(C(=O)O)N2C(=O)C[C@H]2S1
InChIInChI=1S/C9H10N2O5S/c10-3(1-6(13)14)8-7(9(15)16)11-4(12)2-5(11)17-8/h3,5H,1-2,10H2,(H,13,14)(H,15,16)/t3?,5-/m1/s1
InChIKeyIHKBKWVLKOZKOU-SDMSXHDGSA-N
MW258.25 g/mol
LogP-0.61
Rot. Bonds4

About (5R)-3-(1-amino-2-carboxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-3-(1-amino-2-carboxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70531857) has the molecular formula C9H10N2O5S and a molecular weight of 258.25 g/mol. Its IUPAC name is (5R)-3-(1-amino-2-carboxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-3-(1-amino-2-carboxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70531857
Molecular FormulaC9H10N2O5S
Molecular Weight258.25 g/mol
Exact Mass258.03
IUPAC Name(5R)-3-(1-amino-2-carboxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESNC(CC(=O)O)C1=C(C(=O)O)N2C(=O)C[C@H]2S1
InChIInChI=1S/C9H10N2O5S/c10-3(1-6(13)14)8-7(9(15)16)11-4(12)2-5(11)17-8/h3,5H,1-2,10H2,(H,13,14)(H,15,16)/t3?,5-/m1/s1
InChIKeyIHKBKWVLKOZKOU-SDMSXHDGSA-N
XLogP-0.61
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(1-amino-2-carboxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R)-3-(1-amino-2-carboxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70531857) is (5R)-3-(1-amino-2-carboxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R)-3-(1-amino-2-carboxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R)-3-(1-amino-2-carboxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is NC(CC(=O)O)C1=C(C(=O)O)N2C(=O)C[C@H]2S1.
What is the InChIKey of (5R)-3-(1-amino-2-carboxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is IHKBKWVLKOZKOU-SDMSXHDGSA-N. The full InChI is InChI=1S/C9H10N2O5S/c10-3(1-6(13)14)8-7(9(15)16)11-4(12)2-5(11)17-8/h3,5H,1-2,10H2,(H,13,14)(H,15,16)/t3?,5-/m1/s1.
What are the key properties of (5R)-3-(1-amino-2-carboxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R)-3-(1-amino-2-carboxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 258.25 g/mol, XLogP of -0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(1-amino-2-carboxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70531857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).