(6R)-7-amino-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C11H14N6O5S2 — CID 88740059

IUPAC(6R)-7-amino-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNC1C(=O)N2CC(C(=O)O)(C(CC(=O)O)Sc3nn[nH]n3)CS[C@H]12
InChIInChI=1S/C11H14N6O5S2/c12-6-7(20)17-2-11(9(21)22,3-23-8(6)17)4(1-5(18)19)24-10-13-15-16-14-10/h4,6,8H,1-3,12H2,(H,18,19)(H,21,22)(H,13,14,15,16)/t4?,6?,8-,11?/m1/s1
InChIKeyRZSGCVBLWOGBDV-MYGXVSHISA-N
MW374.40 g/mol
LogP-1.55
Rot. Bonds6

About (6R)-7-amino-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-amino-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88740059) has the molecular formula C11H14N6O5S2 and a molecular weight of 374.40 g/mol. Its IUPAC name is (6R)-7-amino-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88740059
Molecular FormulaC11H14N6O5S2
Molecular Weight374.40 g/mol
Exact Mass374.05
IUPAC Name(6R)-7-amino-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNC1C(=O)N2CC(C(=O)O)(C(CC(=O)O)Sc3nn[nH]n3)CS[C@H]12
InChIInChI=1S/C11H14N6O5S2/c12-6-7(20)17-2-11(9(21)22,3-23-8(6)17)4(1-5(18)19)24-10-13-15-16-14-10/h4,6,8H,1-3,12H2,(H,18,19)(H,21,22)(H,13,14,15,16)/t4?,6?,8-,11?/m1/s1
InChIKeyRZSGCVBLWOGBDV-MYGXVSHISA-N
XLogP-1.55
TPSA175.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (6R)-7-amino-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-amino-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88740059) is (6R)-7-amino-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-amino-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is NC1C(=O)N2CC(C(=O)O)(C(CC(=O)O)Sc3nn[nH]n3)CS[C@H]12.
What is the InChIKey of (6R)-7-amino-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is RZSGCVBLWOGBDV-MYGXVSHISA-N. The full InChI is InChI=1S/C11H14N6O5S2/c12-6-7(20)17-2-11(9(21)22,3-23-8(6)17)4(1-5(18)19)24-10-13-15-16-14-10/h4,6,8H,1-3,12H2,(H,18,19)(H,21,22)(H,13,14,15,16)/t4?,6?,8-,11?/m1/s1.
What are the key properties of (6R)-7-amino-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-amino-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 374.40 g/mol, XLogP of -1.55, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88740059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).