(4R,5S,6R)-3-hydroxysulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H19N3O5S — CID 155117905

IUPAC(4R,5S,6R)-3-hydroxysulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCNCC(=O)N[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(SO)[C@H](C)[C@H]12
InChIInChI=1S/C13H19N3O5S/c1-5-9-8(6(2)15-7(17)4-14-3)12(18)16(9)10(13(19)20)11(5)22-21/h5-6,8-9,14,21H,4H2,1-3H3,(H,15,17)(H,19,20)/t5-,6-,8-,9-/m1/s1
InChIKeyWJBCLZPMYXBRFY-SQEXRHODSA-N
MW329.38 g/mol
LogP-0.31
Rot. Bonds6

About (4R,5S,6R)-3-hydroxysulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6R)-3-hydroxysulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 155117905) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is (4R,5S,6R)-3-hydroxysulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6R)-3-hydroxysulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID155117905
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Name(4R,5S,6R)-3-hydroxysulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCNCC(=O)N[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(SO)[C@H](C)[C@H]12
InChIInChI=1S/C13H19N3O5S/c1-5-9-8(6(2)15-7(17)4-14-3)12(18)16(9)10(13(19)20)11(5)22-21/h5-6,8-9,14,21H,4H2,1-3H3,(H,15,17)(H,19,20)/t5-,6-,8-,9-/m1/s1
InChIKeyWJBCLZPMYXBRFY-SQEXRHODSA-N
XLogP-0.31
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-hydroxysulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6R)-3-hydroxysulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 155117905) is (4R,5S,6R)-3-hydroxysulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6R)-3-hydroxysulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6R)-3-hydroxysulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CNCC(=O)N[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(SO)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6R)-3-hydroxysulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is WJBCLZPMYXBRFY-SQEXRHODSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-5-9-8(6(2)15-7(17)4-14-3)12(18)16(9)10(13(19)20)11(5)22-21/h5-6,8-9,14,21H,4H2,1-3H3,(H,15,17)(H,19,20)/t5-,6-,8-,9-/m1/s1.
What are the key properties of (4R,5S,6R)-3-hydroxysulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6R)-3-hydroxysulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 329.38 g/mol, XLogP of -0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-3-hydroxysulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 155117905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).