(2S,5R)-6-bromo-6-(2-butoxy-1-hydroxy-2-oxoethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C14H20BrNO6S — CID 56631702

IUPAC(2S,5R)-6-bromo-6-(2-butoxy-1-hydroxy-2-oxoethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCCCOC(=O)C(O)C1(Br)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C14H20BrNO6S/c1-4-5-6-22-10(20)8(17)14(15)11(21)16-7(9(18)19)13(2,3)23-12(14)16/h7-8,12,17H,4-6H2,1-3H3,(H,18,19)/t7-,8?,12+,14?/m0/s1
InChIKeyFQRKFFLRUAIPGZ-KKDUWRCYSA-N
MW410.29 g/mol
LogP0.97
Rot. Bonds6

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

(2S,5R)-6-bromo-6-(2-butoxy-1-hydroxy-2-oxoethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 56631702) has the molecular formula C14H20BrNO6S and a molecular weight of 410.29 g/mol. Its IUPAC name is (2S,5R)-6-bromo-6-(2-butoxy-1-hydroxy-2-oxoethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-6-bromo-6-(2-butoxy-1-hydroxy-2-oxoethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID56631702
Molecular FormulaC14H20BrNO6S
Molecular Weight410.29 g/mol
Exact Mass409.02
IUPAC Name(2S,5R)-6-bromo-6-(2-butoxy-1-hydroxy-2-oxoethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCCCOC(=O)C(O)C1(Br)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C14H20BrNO6S/c1-4-5-6-22-10(20)8(17)14(15)11(21)16-7(9(18)19)13(2,3)23-12(14)16/h7-8,12,17H,4-6H2,1-3H3,(H,18,19)/t7-,8?,12+,14?/m0/s1
InChIKeyFQRKFFLRUAIPGZ-KKDUWRCYSA-N
XLogP0.97
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,5R)-6-bromo-6-(2-butoxy-1-hydroxy-2-oxoethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

benzyl (2S,5R,6S)-6-bromo-6-(1-hydroxy-2-methoxy-2-oxoethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70385463
(2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70622433
benzyl 6-bromo-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12944433
benzhydryl (2S,5R,6S)-6-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13334729
(2S,5R)-3,3-dimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70577990
chloromethyl (2S,5R,6S)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15574938
(2S,5R,6R)-6-benzoyl-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11132769
(2S,5R)-6-bromo-6-[2-(4-fluorophenyl)-2-hydroxyacetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57278263
prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-oxo-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347771
(2S,5R,6S)-6-(butylamino)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88833052
prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-3-methyl-2-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347854
(2S,5R,6S)-6-acetamido-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70604102

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-bromo-6-(2-butoxy-1-hydroxy-2-oxoethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-6-bromo-6-(2-butoxy-1-hydroxy-2-oxoethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 56631702) is (2S,5R)-6-bromo-6-(2-butoxy-1-hydroxy-2-oxoethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-6-bromo-6-(2-butoxy-1-hydroxy-2-oxoethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-6-bromo-6-(2-butoxy-1-hydroxy-2-oxoethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCCCOC(=O)C(O)C1(Br)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21.
What is the InChIKey of (2S,5R)-6-bromo-6-(2-butoxy-1-hydroxy-2-oxoethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is FQRKFFLRUAIPGZ-KKDUWRCYSA-N. The full InChI is InChI=1S/C14H20BrNO6S/c1-4-5-6-22-10(20)8(17)14(15)11(21)16-7(9(18)19)13(2,3)23-12(14)16/h7-8,12,17H,4-6H2,1-3H3,(H,18,19)/t7-,8?,12+,14?/m0/s1.
What are the key properties of (2S,5R)-6-bromo-6-(2-butoxy-1-hydroxy-2-oxoethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-6-bromo-6-(2-butoxy-1-hydroxy-2-oxoethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 410.29 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-bromo-6-(2-butoxy-1-hydroxy-2-oxoethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 56631702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).