(2S,5R)-1-(aminomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid

C9H15N2O3S+ — CID 18596085

IUPAC(2S,5R)-1-(aminomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2CC(=O)[N+]2(CN)[C@H]1C(=O)O
InChIInChI=1S/C9H14N2O3S/c1-9(2)7(8(13)14)11(4-10)5(12)3-6(11)15-9/h6-7H,3-4,10H2,1-2H3/p+1/t6-,7+,11?/m1/s1
InChIKeyGGZWQTWYESEOIE-ZBRSCZCWSA-O
MW231.30 g/mol
LogP-0.05
Rot. Bonds2

About (2S,5R)-1-(aminomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-1-(aminomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 18596085) has the molecular formula C9H15N2O3S+ and a molecular weight of 231.30 g/mol. Its IUPAC name is (2S,5R)-1-(aminomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-(aminomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID18596085
Molecular FormulaC9H15N2O3S+
Molecular Weight231.30 g/mol
Exact Mass231.08
IUPAC Name(2S,5R)-1-(aminomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2CC(=O)[N+]2(CN)[C@H]1C(=O)O
InChIInChI=1S/C9H14N2O3S/c1-9(2)7(8(13)14)11(4-10)5(12)3-6(11)15-9/h6-7H,3-4,10H2,1-2H3/p+1/t6-,7+,11?/m1/s1
InChIKeyGGZWQTWYESEOIE-ZBRSCZCWSA-O
XLogP-0.05
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2S,5R)-1-(aminomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

6-Aminopenicillanic acid
CID 11082
(2S,5R,6R)-6-azaniumyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 7057887
Hypericum
CID 9548591
(2S,5R,6S)-6-Mercaptomethyl-3,3-dimethyl-7-oxo-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid
CID 10377312
Butylmercaptomethylpenicillin
CID 201537
Rit 2214
CID 198349
Penicillanic Acid
CID 6891
6-Amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
CID 162
(5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 12228590
Sodium 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate
CID 23687233
6-Iodopenicillanic acid
CID 121940
6-(2-Amino-2-methylpropionamido)penicillanic acid
CID 258057

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-(aminomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-1-(aminomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid (CID 18596085) is (2S,5R)-1-(aminomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-(aminomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-1-(aminomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2CC(=O)[N+]2(CN)[C@H]1C(=O)O.
What is the InChIKey of (2S,5R)-1-(aminomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is GGZWQTWYESEOIE-ZBRSCZCWSA-O. The full InChI is InChI=1S/C9H14N2O3S/c1-9(2)7(8(13)14)11(4-10)5(12)3-6(11)15-9/h6-7H,3-4,10H2,1-2H3/p+1/t6-,7+,11?/m1/s1.
What are the key properties of (2S,5R)-1-(aminomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-1-(aminomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 231.30 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-(aminomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 18596085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).