azanium;(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;chloride

C8H16ClN3O3S — CID 25177356

IUPACazanium;(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;chloride
SMILESCC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O.[Cl-].[NH4+]
InChIInChI=1S/C8H12N2O3S.ClH.H3N/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8;;/h3-4,6H,9H2,1-2H3,(H,12,13);1H;1H3/t3-,4+,6-;;/m1../s1
InChIKeyHAASXFVHDCALCN-SKNCTXARSA-N
MW269.75 g/mol
LogP-3.16
Rot. Bonds1

About azanium;(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;chloride

azanium;(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;chloride (PubChem CID 25177356) has the molecular formula C8H16ClN3O3S and a molecular weight of 269.75 g/mol. Its IUPAC name is azanium;(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;chloride.

Molecular Properties

Compound Nameazanium;(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;chloride
PubChem CID25177356
Molecular FormulaC8H16ClN3O3S
Molecular Weight269.75 g/mol
Exact Mass269.06
IUPAC Nameazanium;(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;chloride
SMILESCC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O.[Cl-].[NH4+]
InChIInChI=1S/C8H12N2O3S.ClH.H3N/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8;;/h3-4,6H,9H2,1-2H3,(H,12,13);1H;1H3/t3-,4+,6-;;/m1../s1
InChIKeyHAASXFVHDCALCN-SKNCTXARSA-N
XLogP-3.16
TPSA120.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 5-3.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze azanium;(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;chloride with MolForge

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Launch Full Analysis

Related Compounds

(5S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 54167677
(5R)-6-amino-3-methoxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67928610
(2S,5R,6R)-6-acetyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54566156
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-bromo-3,3-dimethyl-7-oxo-, potassium salt, [2S-(2alpha,5alpha,6beta)]-
CID 165431262
(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11701918
6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 76500315
(2S,6S)-3,3-dimethyl-7-oxo-6-(sulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10308178
(2S,5R,6R)-6-[(1S)-1-fluoroethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 18611324
1-propan-2-yloxycarbonyloxyethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70569162
6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid
CID 23458747
6-isothiocyanato-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 19850985
disodium;(2S,5R)-3,3-dimethyl-7-oxo-6-(sulfoamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 21154574

Frequently Asked Questions

What is the IUPAC name of azanium;(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;chloride?
The IUPAC name of azanium;(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;chloride (CID 25177356) is azanium;(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;chloride.
What is the SMILES notation for azanium;(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;chloride?
The canonical SMILES for azanium;(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;chloride is CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O.[Cl-].[NH4+].
What is the InChIKey of azanium;(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;chloride?
The InChIKey is HAASXFVHDCALCN-SKNCTXARSA-N. The full InChI is InChI=1S/C8H12N2O3S.ClH.H3N/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8;;/h3-4,6H,9H2,1-2H3,(H,12,13);1H;1H3/t3-,4+,6-;;/m1../s1.
What are the key properties of azanium;(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;chloride?
azanium;(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;chloride has a molecular weight of 269.75 g/mol, XLogP of -3.16, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;chloride is sourced from PubChem (CID 25177356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).