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

C10H12N2O5S2 — CID 88828750

IUPAC(2S,5R)-3,3-dimethyl-7-oxo-6-[(2-sulfinylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2C(NC(=O)C=S=O)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C10H12N2O5S2/c1-10(2)6(9(15)16)12-7(14)5(8(12)19-10)11-4(13)3-18-17/h3,5-6,8H,1-2H3,(H,11,13)(H,15,16)/t5?,6-,8+/m0/s1
InChIKeyOYOCCJCNRIDTDH-KVWYPCGYSA-N
MW304.35 g/mol
LogP-1.37
Rot. Bonds3

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

(2S,5R)-3,3-dimethyl-7-oxo-6-[(2-sulfinylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 88828750) has the molecular formula C10H12N2O5S2 and a molecular weight of 304.35 g/mol. Its IUPAC name is (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-sulfinylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-3,3-dimethyl-7-oxo-6-[(2-sulfinylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID88828750
Molecular FormulaC10H12N2O5S2
Molecular Weight304.35 g/mol
Exact Mass304.02
IUPAC Name(2S,5R)-3,3-dimethyl-7-oxo-6-[(2-sulfinylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2C(NC(=O)C=S=O)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C10H12N2O5S2/c1-10(2)6(9(15)16)12-7(14)5(8(12)19-10)11-4(13)3-18-17/h3,5-6,8H,1-2H3,(H,11,13)(H,15,16)/t5?,6-,8+/m0/s1
InChIKeyOYOCCJCNRIDTDH-KVWYPCGYSA-N
XLogP-1.37
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 6331345
CID 6331345
(2S,5R,6R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57175698
(2S,5R,6R)-6-[(4-methoxy-4-oxobutanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 108797573
3,3-dimethyl-7-oxo-6-[(2-triethylsilylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23266708
6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 2560
(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23566
(5S,6S)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 16760290
(2R,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6093236
(2R,5R,6R)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 40540704
(2R,5R,6R)-6-[[(2R)-2-carboxy-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6347536
disodium;(2S,5R)-3,3-dimethyl-7-oxo-6-(sulfoamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 21154574
3,3-dimethyl-6-(2-methylsulfanylethylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 153161749

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-sulfinylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-sulfinylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 88828750) is (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-sulfinylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-sulfinylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-sulfinylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2C(NC(=O)C=S=O)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-sulfinylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is OYOCCJCNRIDTDH-KVWYPCGYSA-N. The full InChI is InChI=1S/C10H12N2O5S2/c1-10(2)6(9(15)16)12-7(14)5(8(12)19-10)11-4(13)3-18-17/h3,5-6,8H,1-2H3,(H,11,13)(H,15,16)/t5?,6-,8+/m0/s1.
What are the key properties of (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-sulfinylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-3,3-dimethyl-7-oxo-6-[(2-sulfinylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of -1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-sulfinylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 88828750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).