6-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C13H19N3O6S2 — CID 21484647

IUPAC6-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2C(NC(=O)CSCC(N)C(=O)O)C(=O)N2C1C(=O)O
InChIInChI=1S/C13H19N3O6S2/c1-13(2)8(12(21)22)16-9(18)7(10(16)24-13)15-6(17)4-23-3-5(14)11(19)20/h5,7-8,10H,3-4,14H2,1-2H3,(H,15,17)(H,19,20)(H,21,22)
InChIKeyQDOGMOKSFVXEIZ-UHFFFAOYSA-N
MW377.44 g/mol
LogP-1.24
Rot. Bonds7

About 6-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

6-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 21484647) has the molecular formula C13H19N3O6S2 and a molecular weight of 377.44 g/mol. Its IUPAC name is 6-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID21484647
Molecular FormulaC13H19N3O6S2
Molecular Weight377.44 g/mol
Exact Mass377.07
IUPAC Name6-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2C(NC(=O)CSCC(N)C(=O)O)C(=O)N2C1C(=O)O
InChIInChI=1S/C13H19N3O6S2/c1-13(2)8(12(21)22)16-9(18)7(10(16)24-13)15-6(17)4-23-3-5(14)11(19)20/h5,7-8,10H,3-4,14H2,1-2H3,(H,15,17)(H,19,20)(H,21,22)
InChIKeyQDOGMOKSFVXEIZ-UHFFFAOYSA-N
XLogP-1.24
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-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 6-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 6-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 21484647) is 6-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 6-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)SC2C(NC(=O)CSCC(N)C(=O)O)C(=O)N2C1C(=O)O.
What is the InChIKey of 6-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is QDOGMOKSFVXEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6S2/c1-13(2)8(12(21)22)16-9(18)7(10(16)24-13)15-6(17)4-23-3-5(14)11(19)20/h5,7-8,10H,3-4,14H2,1-2H3,(H,15,17)(H,19,20)(H,21,22).
What are the key properties of 6-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
6-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 377.44 g/mol, XLogP of -1.24, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 21484647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).