(6R,7S)-3-[acetyloxy-[[2-[2-(aminomethyl)phenyl]acetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6R,7S)-3-[acetyloxy-[[2-[2-(aminomethyl)phenyl]acetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-[acetyloxy-[[2-[2-(aminomethyl)phenyl]acetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57247049) has the molecular formula C20H23N3O7S and a molecular weight of 449.49 g/mol. Its IUPAC name is (6R,7S)-3-[acetyloxy-[[2-[2-(aminomethyl)phenyl]acetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R,7S)-3-[acetyloxy-[[2-[2-(aminomethyl)phenyl]acetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	57247049
Molecular Formula	C20H23N3O7S
Molecular Weight	449.49 g/mol
Exact Mass	449.13
IUPAC Name	(6R,7S)-3-[acetyloxy-[[2-[2-(aminomethyl)phenyl]acetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CO[C@H]1C(=O)N2C(C(=O)O)=C(C(NC(=O)Cc3ccccc3CN)OC(C)=O)CS[C@H]12
InChI	InChI=1S/C20H23N3O7S/c1-10(24)30-17(22-14(25)7-11-5-3-4-6-12(11)8-21)13-9-31-19-16(29-2)18(26)23(19)15(13)20(27)28/h3-6,16-17,19H,7-9,21H2,1-2H3,(H,22,25)(H,27,28)/t16-,17?,19+/m0/s1
InChIKey	YQJGFYWJWRPMLD-LVLJQFTKSA-N
XLogP	-0.04
TPSA	148.26 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-[acetyloxy-[[2-[2-(aminomethyl)phenyl]acetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-3-[acetyloxy-[[2-[2-(aminomethyl)phenyl]acetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57247049) is (6R,7S)-3-[acetyloxy-[[2-[2-(aminomethyl)phenyl]acetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-3-[acetyloxy-[[2-[2-(aminomethyl)phenyl]acetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-3-[acetyloxy-[[2-[2-(aminomethyl)phenyl]acetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@H]1C(=O)N2C(C(=O)O)=C(C(NC(=O)Cc3ccccc3CN)OC(C)=O)CS[C@H]12.

What is the InChIKey of (6R,7S)-3-[acetyloxy-[[2-[2-(aminomethyl)phenyl]acetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YQJGFYWJWRPMLD-LVLJQFTKSA-N. The full InChI is InChI=1S/C20H23N3O7S/c1-10(24)30-17(22-14(25)7-11-5-3-4-6-12(11)8-21)13-9-31-19-16(29-2)18(26)23(19)15(13)20(27)28/h3-6,16-17,19H,7-9,21H2,1-2H3,(H,22,25)(H,27,28)/t16-,17?,19+/m0/s1.

What are the key properties of (6R,7S)-3-[acetyloxy-[[2-[2-(aminomethyl)phenyl]acetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-3-[acetyloxy-[[2-[2-(aminomethyl)phenyl]acetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 449.49 g/mol, XLogP of -0.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-[acetyloxy-[[2-[2-(aminomethyl)phenyl]acetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57247049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).