2,2-dimethylpropanoyloxymethyl (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxo-4-phenylbutylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C24H29NO6S — CID 10321971

IUPAC2,2-dimethylpropanoyloxymethyl (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxo-4-phenylbutylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)/C(=C/C(=O)CCc3ccccc3)[C@H]2SC1(C)C
InChIInChI=1S/C24H29NO6S/c1-23(2,3)22(29)31-14-30-21(28)18-24(4,5)32-20-17(19(27)25(18)20)13-16(26)12-11-15-9-7-6-8-10-15/h6-10,13,18,20H,11-12,14H2,1-5H3/b17-13-/t18-,20+/m0/s1
InChIKeyUAENBDCCBMNINM-MCHDXUEESA-N
MW459.56 g/mol
LogP3.27
Rot. Bonds7

About 2,2-dimethylpropanoyloxymethyl (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxo-4-phenylbutylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2-dimethylpropanoyloxymethyl (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxo-4-phenylbutylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 10321971) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxo-4-phenylbutylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxo-4-phenylbutylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID10321971
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC Name2,2-dimethylpropanoyloxymethyl (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxo-4-phenylbutylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)/C(=C/C(=O)CCc3ccccc3)[C@H]2SC1(C)C
InChIInChI=1S/C24H29NO6S/c1-23(2,3)22(29)31-14-30-21(28)18-24(4,5)32-20-17(19(27)25(18)20)13-16(26)12-11-15-9-7-6-8-10-15/h6-10,13,18,20H,11-12,14H2,1-5H3/b17-13-/t18-,20+/m0/s1
InChIKeyUAENBDCCBMNINM-MCHDXUEESA-N
XLogP3.27
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11164319
6-O-benzyl 2-O-(2,2-dimethylpropanoyloxymethyl) (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,6-dicarboxylate
CID 70578949
benzyl (2S,5R)-6-(3,3-dimethylbut-1-enylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14110304
2,2-dimethylpropanoyloxymethyl (2S,5R)-6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13187122
2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-oxo-2-phenylmethoxyethyl)sulfonylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 71546398
2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(chloromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431177
2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14136112
2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydron;chloride
CID 67108309
2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-[[(2R)-2-[formamido(formyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88724655
2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-3,3-dimethyl-6-propan-2-yl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54086215
2,2-dimethylpropanoyloxymethyl (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(1,2-thiazol-3-ylmethylidene)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14599387
2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxoheptyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10365226

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxo-4-phenylbutylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxo-4-phenylbutylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 10321971) is 2,2-dimethylpropanoyloxymethyl (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxo-4-phenylbutylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxo-4-phenylbutylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxo-4-phenylbutylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)/C(=C/C(=O)CCc3ccccc3)[C@H]2SC1(C)C.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxo-4-phenylbutylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is UAENBDCCBMNINM-MCHDXUEESA-N. The full InChI is InChI=1S/C24H29NO6S/c1-23(2,3)22(29)31-14-30-21(28)18-24(4,5)32-20-17(19(27)25(18)20)13-16(26)12-11-15-9-7-6-8-10-15/h6-10,13,18,20H,11-12,14H2,1-5H3/b17-13-/t18-,20+/m0/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxo-4-phenylbutylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxo-4-phenylbutylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 459.56 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxo-4-phenylbutylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 10321971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).