(2S,5R,6S)-6-[2-(3-bromophenoxy)butanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C19H23BrN2O5S — CID 22802203

IUPAC(2S,5R,6S)-6-[2-(3-bromophenoxy)butanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCC(Oc1cccc(Br)c1)C(=O)N[C@@]1(C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C19H23BrN2O5S/c1-5-12(27-11-8-6-7-10(20)9-11)14(23)21-19(4)16(26)22-13(15(24)25)18(2,3)28-17(19)22/h6-9,12-13,17H,5H2,1-4H3,(H,21,23)(H,24,25)/t12?,13-,17+,19-/m0/s1
InChIKeyXVSJGSOCIPWXAY-MIBPOAHWSA-N
MW471.37 g/mol
LogP2.63
Rot. Bonds6

About (2S,5R,6S)-6-[2-(3-bromophenoxy)butanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6S)-6-[2-(3-bromophenoxy)butanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22802203) has the molecular formula C19H23BrN2O5S and a molecular weight of 471.37 g/mol. Its IUPAC name is (2S,5R,6S)-6-[2-(3-bromophenoxy)butanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6S)-6-[2-(3-bromophenoxy)butanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22802203
Molecular FormulaC19H23BrN2O5S
Molecular Weight471.37 g/mol
Exact Mass470.05
IUPAC Name(2S,5R,6S)-6-[2-(3-bromophenoxy)butanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCC(Oc1cccc(Br)c1)C(=O)N[C@@]1(C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C19H23BrN2O5S/c1-5-12(27-11-8-6-7-10(20)9-11)14(23)21-19(4)16(26)22-13(15(24)25)18(2,3)28-17(19)22/h6-9,12-13,17H,5H2,1-4H3,(H,21,23)(H,24,25)/t12?,13-,17+,19-/m0/s1
InChIKeyXVSJGSOCIPWXAY-MIBPOAHWSA-N
XLogP2.63
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,5R,6S)-6-[2-(3-bromophenoxy)butanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R,6S)-6-[[2,6-di(propan-2-yl)benzoyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70602924
(2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70622433
(2S,5R)-6-[[2-amino-2-(2-nitrophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54532137
ethyl (2S)-2-(3-bromophenoxy)butanoate
CID 40628551
(2R)-2-(3-bromophenoxy)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 40810164
(2S)-N-(1-adamantyl)-2-phenoxybutanamide
CID 40579727
(2R)-N-(1-adamantyl)-2-phenoxybutanamide
CID 40584781
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenoxybutanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;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
CID 66624839
(2S,5R,6S)-6-acetyl-6-[2-(2-methoxyphenoxy)decanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22790999
(2S,5R)-6-[[5-(2,6-dimethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70602460
2-(3-bromophenoxy)-N'-hydroxybutanimidamide
CID 76915609
1-(2-phenoxybutanoylamino)cyclobutane-1-carboxylic acid
CID 81164696

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-6-[2-(3-bromophenoxy)butanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6S)-6-[2-(3-bromophenoxy)butanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22802203) is (2S,5R,6S)-6-[2-(3-bromophenoxy)butanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6S)-6-[2-(3-bromophenoxy)butanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6S)-6-[2-(3-bromophenoxy)butanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCC(Oc1cccc(Br)c1)C(=O)N[C@@]1(C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21.
What is the InChIKey of (2S,5R,6S)-6-[2-(3-bromophenoxy)butanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is XVSJGSOCIPWXAY-MIBPOAHWSA-N. The full InChI is InChI=1S/C19H23BrN2O5S/c1-5-12(27-11-8-6-7-10(20)9-11)14(23)21-19(4)16(26)22-13(15(24)25)18(2,3)28-17(19)22/h6-9,12-13,17H,5H2,1-4H3,(H,21,23)(H,24,25)/t12?,13-,17+,19-/m0/s1.
What are the key properties of (2S,5R,6S)-6-[2-(3-bromophenoxy)butanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6S)-6-[2-(3-bromophenoxy)butanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 471.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-6-[2-(3-bromophenoxy)butanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22802203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).