(4R,5S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-(2-methyl-1,2,4-triazol-2-ium-1-yl)propan-2-ylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

About (4R,5S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-(2-methyl-1,2,4-triazol-2-ium-1-yl)propan-2-ylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-(2-methyl-1,2,4-triazol-2-ium-1-yl)propan-2-ylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 71166835) has the molecular formula C16H23N4O4S+ and a molecular weight of 367.45 g/mol. Its IUPAC name is (4R,5S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-(2-methyl-1,2,4-triazol-2-ium-1-yl)propan-2-ylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(4R,5S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-(2-methyl-1,2,4-triazol-2-ium-1-yl)propan-2-ylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID	71166835
Molecular Formula	C16H23N4O4S+
Molecular Weight	367.45 g/mol
Exact Mass	367.14
IUPAC Name	(4R,5S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-(2-methyl-1,2,4-triazol-2-ium-1-yl)propan-2-ylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	CC(Cn1cnc[n+]1C)SC1=C(C(=O)O)N2C(=O)C([C@@H](C)O)[C@H]2[C@H]1C
InChI	InChI=1S/C16H22N4O4S/c1-8(5-19-7-17-6-18(19)4)25-14-9(2)12-11(10(3)21)15(22)20(12)13(14)16(23)24/h6-12,21H,5H2,1-4H3/p+1/t8?,9-,10-,11?,12-/m1/s1
InChIKey	LLASSYLMZRMBEW-SEIUWDOFSA-O
XLogP	-0.02
TPSA	99.54 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.45
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-(2-methyl-1,2,4-triazol-2-ium-1-yl)propan-2-ylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-(2-methyl-1,2,4-triazol-2-ium-1-yl)propan-2-ylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 71166835) is (4R,5S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-(2-methyl-1,2,4-triazol-2-ium-1-yl)propan-2-ylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-(2-methyl-1,2,4-triazol-2-ium-1-yl)propan-2-ylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-(2-methyl-1,2,4-triazol-2-ium-1-yl)propan-2-ylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(Cn1cnc[n+]1C)SC1=C(C(=O)O)N2C(=O)C([C@@H](C)O)[C@H]2[C@H]1C.

What is the InChIKey of (4R,5S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-(2-methyl-1,2,4-triazol-2-ium-1-yl)propan-2-ylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is LLASSYLMZRMBEW-SEIUWDOFSA-O. The full InChI is InChI=1S/C16H22N4O4S/c1-8(5-19-7-17-6-18(19)4)25-14-9(2)12-11(10(3)21)15(22)20(12)13(14)16(23)24/h6-12,21H,5H2,1-4H3/p+1/t8?,9-,10-,11?,12-/m1/s1.

What are the key properties of (4R,5S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-(2-methyl-1,2,4-triazol-2-ium-1-yl)propan-2-ylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-(2-methyl-1,2,4-triazol-2-ium-1-yl)propan-2-ylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of -0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-(2-methyl-1,2,4-triazol-2-ium-1-yl)propan-2-ylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 71166835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).